2-(1-methyl-1H-indol-3-yl)butanedioic acid

• ChemBase ID: 122494
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(cn(c2c1cccc2)C)C(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cn(c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-14-7-10(8-4-2-3-5-11(8)14)9(13(17)18)6-12(15)16/h2-5,7,9H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: ZJEBCRUNWSUUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)butanedioic acid
• IUPAC Traditional name: 2-(1-methylindol-3-yl)butanedioic acid
• Synonyms: 2-(1-methyl-1H-indol-3-yl)succinic acid

Database IDs

• PubChem SID: 162216847
• PubChem CID: 2946636

CALCULATED PROPERTIES

• Acid pKa: 4.2842026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20940597
• LogD (pH = 7.4): -2.9321477
• Log P: 1.6007453
• Molar Refractivity: 64.1897 cm^3
• Polarizability: 25.683743 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds