1-[(4-methylphenyl)methyl]indole-3-carbonitrile

C17H14N2 — CID 82086176

IUPAC1-[(4-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(Cn2cc(C#N)c3ccccc32)cc1
InChIInChI=1S/C17H14N2/c1-13-6-8-14(9-7-13)11-19-12-15(10-18)16-4-2-3-5-17(16)19/h2-9,12H,11H2,1H3
InChIKeyNQQUKEPGPUZCBQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.87
Rot. Bonds2

About 1-[(4-methylphenyl)methyl]indole-3-carbonitrile

1-[(4-methylphenyl)methyl]indole-3-carbonitrile (PubChem CID 82086176) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]indole-3-carbonitrile
PubChem CID82086176
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name1-[(4-methylphenyl)methyl]indole-3-carbonitrile
SMILESCc1ccc(Cn2cc(C#N)c3ccccc32)cc1
InChIInChI=1S/C17H14N2/c1-13-6-8-14(9-7-13)11-19-12-15(10-18)16-4-2-3-5-17(16)19/h2-9,12H,11H2,1H3
InChIKeyNQQUKEPGPUZCBQ-UHFFFAOYSA-N
XLogP3.87
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-methylphenyl)methyl]indole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 1-[(4-methylphenyl)methyl]indole-3-carbonitrile (CID 82086176) is 1-[(4-methylphenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 1-[(4-methylphenyl)methyl]indole-3-carbonitrile is Cc1ccc(Cn2cc(C#N)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
The InChIKey is NQQUKEPGPUZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2/c1-13-6-8-14(9-7-13)11-19-12-15(10-18)16-4-2-3-5-17(16)19/h2-9,12H,11H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]indole-3-carbonitrile?
1-[(4-methylphenyl)methyl]indole-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 82086176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).