3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile

C21H22N2 — CID 123411352

IUPAC3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile
SMILESCc1ccc(C(C)(c2c[nH]c3cc(C#N)ccc23)C(C)C)cc1
InChIInChI=1S/C21H22N2/c1-14(2)21(4,17-8-5-15(3)6-9-17)19-13-23-20-11-16(12-22)7-10-18(19)20/h5-11,13-14,23H,1-4H3
InChIKeyVRSKSICUHVCFBW-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.31
Rot. Bonds3

About 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile

3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile (PubChem CID 123411352) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile
PubChem CID123411352
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile
SMILESCc1ccc(C(C)(c2c[nH]c3cc(C#N)ccc23)C(C)C)cc1
InChIInChI=1S/C21H22N2/c1-14(2)21(4,17-8-5-15(3)6-9-17)19-13-23-20-11-16(12-22)7-10-18(19)20/h5-11,13-14,23H,1-4H3
InChIKeyVRSKSICUHVCFBW-UHFFFAOYSA-N
XLogP5.31
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-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 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile (CID 123411352) is 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile is Cc1ccc(C(C)(c2c[nH]c3cc(C#N)ccc23)C(C)C)cc1.
What is the InChIKey of 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile?
The InChIKey is VRSKSICUHVCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-14(2)21(4,17-8-5-15(3)6-9-17)19-13-23-20-11-16(12-22)7-10-18(19)20/h5-11,13-14,23H,1-4H3.
What are the key properties of 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile?
3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-(4-methylphenyl)butan-2-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 123411352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).