1-benzyl-2,3-dimethylindole-5-carboxylic acid

C18H17NO2 — CID 563822

IUPAC1-benzyl-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyHLVAZMLZZGYECV-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.00
Rot. Bonds3

About 1-benzyl-2,3-dimethylindole-5-carboxylic acid

1-benzyl-2,3-dimethylindole-5-carboxylic acid (PubChem CID 563822) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-benzyl-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2,3-dimethylindole-5-carboxylic acid
PubChem CID563822
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-benzyl-2,3-dimethylindole-5-carboxylic acid
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21)
InChIKeyHLVAZMLZZGYECV-UHFFFAOYSA-N
XLogP4.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-benzyl-2,3-dimethylindole-5-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-benzyl-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-benzyl-2,3-dimethylindole-5-carboxylic acid (CID 563822) is 1-benzyl-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-2,3-dimethylindole-5-carboxylic acid is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-benzyl-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is HLVAZMLZZGYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-13(2)19(11-14-6-4-3-5-7-14)17-9-8-15(18(20)21)10-16(12)17/h3-10H,11H2,1-2H3,(H,20,21).
What are the key properties of 1-benzyl-2,3-dimethylindole-5-carboxylic acid?
1-benzyl-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).