3-(furan-2-carbonyl)-1H-indole

• ChemBase ID: 312073
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1(c[nH]c2c1cccc2)C(=O)c1occc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)c1ccco1
• InChI: InChI=1S/C13H9NO2/c15-13(12-6-3-7-16-12)10-8-14-11-5-2-1-4-9(10)11/h1-8,14H
• InChIKey: ZGNXEAXRPSISJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(furan-2-carbonyl)-1H-indole
• Synonyms: 2-furyl(1H-indol-3-yl)methanone

Database IDs

• CAS Number: 169772-66-1
• MDL Number: MFCD04004041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5916076
• LogD (pH = 7.4): 2.5916061
• Log P: 2.5916076
• Molar Refractivity: 60.1109 cm^3
• Polarizability: 24.072329 Å^3
• Polar Surface Area: 46.0 Å^2