N-[1-(1H-indol-3-yl)propan-2-yl]furan-2-carboxamide

• ChemBase ID: 181314
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1occc1)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C16H16N2O2/c1-11(18-16(19)15-7-4-8-20-15)9-12-10-17-14-6-3-2-5-13(12)14/h2-8,10-11,17H,9H2,1H3,(H,18,19)
• InChIKey: TXMYVSQBKCIBNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]furan-2-carboxamide

Database IDs

• PubChem SID: 164237224
• PubChem CID: 2827425

CALCULATED PROPERTIES

• Acid pKa: 14.1357355
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.63628
• LogD (pH = 7.4): 2.63628
• Log P: 2.63628
• Molar Refractivity: 77.2969 cm^3
• Polarizability: 30.355503 Å^3
• Polar Surface Area: 58.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds