3-(2H-1,3-benzodioxol-5-yl)-1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one

• ChemBase ID: 717733
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C1CCCCC1)C(=O)CCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O3/c30-25(13-11-18-10-12-23-24(16-18)32-17-31-23)29-15-14-21-20-8-4-5-9-22(20)28-26(21)27(29)19-6-2-1-3-7-19/h4-5,8-10,12,16,19,27-28H,1-3,6-7,11,13-15,17H2
• InChIKey: FTCKDDJFEBUKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propan-1-one
• Synonyms: 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-cyclohexyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2763805
• LogD (pH = 7.4): 5.276381
• Log P: 5.276381
• Molar Refractivity: 123.6505 cm^3
• Polarizability: 49.447098 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -6.39
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4