4-(3-benzyl-1-methylindol-2-yl)benzonitrile

C23H18N2 — CID 102600106

IUPAC4-(3-benzyl-1-methylindol-2-yl)benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)c(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18N2/c1-25-22-10-6-5-9-20(22)21(15-17-7-3-2-4-8-17)23(25)19-13-11-18(16-24)12-14-19/h2-14H,15H2,1H3
InChIKeyHVQVAZQUIWERNA-UHFFFAOYSA-N
MW322.41 g/mol
LogP5.31
Rot. Bonds3

About 4-(3-benzyl-1-methylindol-2-yl)benzonitrile

4-(3-benzyl-1-methylindol-2-yl)benzonitrile (PubChem CID 102600106) has the molecular formula C23H18N2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(3-benzyl-1-methylindol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-benzyl-1-methylindol-2-yl)benzonitrile
PubChem CID102600106
Molecular FormulaC23H18N2
Molecular Weight322.41 g/mol
Exact Mass322.15
IUPAC Name4-(3-benzyl-1-methylindol-2-yl)benzonitrile
SMILESCn1c(-c2ccc(C#N)cc2)c(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H18N2/c1-25-22-10-6-5-9-20(22)21(15-17-7-3-2-4-8-17)23(25)19-13-11-18(16-24)12-14-19/h2-14H,15H2,1H3
InChIKeyHVQVAZQUIWERNA-UHFFFAOYSA-N
XLogP5.31
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
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4-[[4-(4-cyanophenyl)phenyl]methyl]benzonitrile
CID 71089118
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CID 11426096
1-methyl-3-(2-nitropropyl)-2-phenylindole
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4-(1-phenylindazol-3-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1-methylindol-2-yl)benzonitrile?
The IUPAC name of 4-(3-benzyl-1-methylindol-2-yl)benzonitrile (CID 102600106) is 4-(3-benzyl-1-methylindol-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-benzyl-1-methylindol-2-yl)benzonitrile?
The canonical SMILES for 4-(3-benzyl-1-methylindol-2-yl)benzonitrile is Cn1c(-c2ccc(C#N)cc2)c(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-(3-benzyl-1-methylindol-2-yl)benzonitrile?
The InChIKey is HVQVAZQUIWERNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2/c1-25-22-10-6-5-9-20(22)21(15-17-7-3-2-4-8-17)23(25)19-13-11-18(16-24)12-14-19/h2-14H,15H2,1H3.
What are the key properties of 4-(3-benzyl-1-methylindol-2-yl)benzonitrile?
4-(3-benzyl-1-methylindol-2-yl)benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1-methylindol-2-yl)benzonitrile is sourced from PubChem (CID 102600106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).