1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid

C18H17NO2 — CID 67086782

IUPAC1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
SMILESCc1ccc(CCn2ccc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-5-7-14(8-6-13)9-11-19-12-10-15-16(18(20)21)3-2-4-17(15)19/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyXDLCDMURDCUKJT-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid

1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid (PubChem CID 67086782) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
PubChem CID67086782
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid
SMILESCc1ccc(CCn2ccc3c(C(=O)O)cccc32)cc1
InChIInChI=1S/C18H17NO2/c1-13-5-7-14(8-6-13)9-11-19-12-10-15-16(18(20)21)3-2-4-17(15)19/h2-8,10,12H,9,11H2,1H3,(H,20,21)
InChIKeyXDLCDMURDCUKJT-UHFFFAOYSA-N
XLogP3.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid 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-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid (CID 67086782) is 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid is Cc1ccc(CCn2ccc3c(C(=O)O)cccc32)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid?
The InChIKey is XDLCDMURDCUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-5-7-14(8-6-13)9-11-19-12-10-15-16(18(20)21)3-2-4-17(15)19/h2-8,10,12H,9,11H2,1H3,(H,20,21).
What are the key properties of 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid?
1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)ethyl]indole-4-carboxylic acid is sourced from PubChem (CID 67086782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).