Chem 4 Di1h Indol 3 Ylmethylbenzonitrile Dsrpl

Compound 404
  CheckMol                        TMF02:r0:m0
MF=C24H17N3 MW=347.42
 27 31  0  7  0               999 V2000
    0.0000   -0.0000   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -1.4956   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -2.9913   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2701   -3.7272   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3413   -3.7272   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2582   -5.2228   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3532   -5.2228   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0594   -5.9588   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0712   -7.4544   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -8.1904   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3888   -8.1904   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5877   -7.5612   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3651   -9.6741   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5550   -9.6741   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7776   -7.5612   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5848   -8.6652   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.0387   -6.1131   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.8251   -9.9709   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -3.0387   -9.9709   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.5579  -10.7780   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.7984   -8.6652   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    5.0448   -8.3447   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.4988   -5.7926   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.5135  -11.3953   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.0327  -12.2024   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.4958   -6.8965   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.5165  -12.4992   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4 02  0  1  0  0
  3  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7 02  0  1  0  0
  6  8 02  0  1  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12 01  0  1  0  0
 10 13 02  0  1  0  0
 11 14 01  0  1  0  0
 11 15 02  0  1  0  0
 12 16 02  0  2  0  0
 12 17 01  0  1  0  0
 13 18 01  0  1  0  0
 14 19 02  0  2  0  0
 14 20 01  0  1  0  0
 15 21 01  0  1  0  0
 16 22 01  0  1  0  0
 17 23 02  0  1  0  0
 19 24 01  0  1  0  0
 20 25 02  0  1  0  0
 22 26 02  0  1  0  0
 24 27 02  0  1  0  0
  7  8 01  0  1  0  0
 16 18 01  0  1  0  0
 19 21 01  0  1  0  0
 23 26 01  0  1  0  0
 25 27 01  0  1  0  0
M  END

4-(di(1H-indol-3-yl)methyl)benzonitrile

₹ 0.00 0.00

Chemical Name - 4-(di(1H-indol-3-yl)methyl)benzonitrile
Mol Weight - 347.42
Smiles - N#Cc1ccc(C(c2c[nH]c3c2cccc3)c2c[nH]c3c2cccc3)cc1

Property Name	Property Value
Mol Name	4-(di(1H-indol-3-yl)methyl)benzonitrile
Molweight	347.42
Monoisotopic Mass	347.142247
Clogp	4.2713
Clogs	-5.683
H Acceptors	3
H Donors	2
Total Surface Area	275.33
Relative Psa	0.15087
Polar Surface Area	55.37
Druglikeness	-4.0675
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.44444
Molecular Flexibility	0.2183
Molecular Complexity	0.84517
Fragments	1
Non H Atoms	27
Non Ch Atoms	3
Electronegative Atoms	3
Rotatable Bonds	3
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	24
Sp3 Atoms	1
Symmetric Atoms	11
Aromatic Nitrogens	2
Smiles	N#Cc1ccc(C(c2c[nH]c3c2cccc3)c2c[nH]c3c2cccc3)cc1
InChIKey	InChI=1S/C24H17N3/c25-13-16-9-11-17(12-10-16)24(20-14-26-22-7-3-1-5-18(20)22)21-15-27-23-8-4-2-6-19(21)23/h1-12,14-15,24,26-27H
InChI	OPSOCPWQAFNZGC-UHFFFAOYSA-N

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1 - 4-(di(1H-indol-3-yl)methyl)benzonitrile
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4-(di(1H-indol-3-yl)methyl)benzonitrile