5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase ID: 846378
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H20N2O2/c1-12-13(2)20-16-8-7-14(11-15(12)16)19(22)21-9-3-5-17(21)18-6-4-10-23-18/h4,6-8,10-11,17,20H,3,5,9H2,1-2H3
• InChIKey: OXQADGDUFDRSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2,3-dimethyl-1H-indole
• IUPAC Traditional name: 5-[2-(furan-2-yl)pyrrolidine-1-carbonyl]-2,3-dimethyl-1H-indole
• Synonyms: 5-{[2-(2-furyl)pyrrolidin-1-yl]carbonyl}-2,3-dimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.121784
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3332672
• LogD (pH = 7.4): 3.3332672
• Log P: 3.3332672
• Molar Refractivity: 90.4219 cm^3
• Polarizability: 34.98704 Å^3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.45
• LOG S: -3.54
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 2