2-(furan-3-carbonyl)-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 370644
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1cocc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cocc1)C
• InChI: InChI=1S/C20H22N2O2/c1-13(2)11-18-19-16(15-5-3-4-6-17(15)21-19)7-9-22(18)20(23)14-8-10-24-12-14/h3-6,8,10,12-13,18,21H,7,9,11H2,1-2H3
• InChIKey: AXDGTSOCXRHLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-3-carbonyl)-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-(furan-3-carbonyl)-1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(3-furoyl)-1-isobutyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290493
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8652937
• LogD (pH = 7.4): 3.8652937
• Log P: 3.8652937
• Molar Refractivity: 94.4218 cm^3
• Polarizability: 36.9922 Å^3
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.22
• LOG S: -4.47
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 2