6-methoxy-1-methyl-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indole

• ChemBase ID: 321611
• Molecular Formular: C27H24N4O2
• Molecular Mass: 436.50506
• Monoisotopic Mass: 436.18992603
• SMILES: N1(C(=O)c2n(c3c(c2)ccc(c3)OC)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H24N4O2/c1-30-23-16-18(33-2)11-10-17(23)15-24(30)27(32)31-14-12-20-19-7-3-4-8-21(19)29-25(20)26(31)22-9-5-6-13-28-22/h3-11,13,15-16,26,29H,12,14H2,1-2H3
• InChIKey: JMLPHDQROMWQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-2-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indole
• IUPAC Traditional name: 6-methoxy-1-methyl-2-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]indole
• Synonyms: 2-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9338827
• LogD (pH = 7.4): 3.9392903
• Log P: 3.9393597
• Molar Refractivity: 127.8187 cm^3
• Polarizability: 50.98246 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -7.1
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 2