1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid

• ChemBase ID: 28295
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: n1(c(c(c2c1ccc(c2)C(=O)O)C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccccc1)C
• InChI: 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)
• InChIKey: HLVAZMLZZGYECV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2,3-dimethylindole-5-carboxylic acid
• Synonyms: 1-Benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00419414
• PubChem SID: 160991602
• PubChem CID: 563822

CALCULATED PROPERTIES

• Acid pKa: 3.9743087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.85656
• LogD (pH = 7.4): 1.2171026
• Log P: 4.3907228
• Molar Refractivity: 84.1009 cm^3
• Polarizability: 32.77155 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false