2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 345344
• Molecular Formular: C27H26N4O
• Molecular Mass: 422.52154
• Monoisotopic Mass: 422.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(OC)ccc1)Cc1nc2c(n1C)cccc2
• Canonical SMILES: COc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C27H26N4O/c1-30-24-13-6-5-12-23(24)28-25(30)17-31-15-14-21-20-10-3-4-11-22(20)29-26(21)27(31)18-8-7-9-19(16-18)32-2/h3-13,16,27,29H,14-15,17H2,1-2H3
• InChIKey: NTCLWUGHHWOWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[1-(3-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1,3-benzodiazole
• Synonyms: 1-(3-methoxyphenyl)-2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.65191
• LogD (pH = 7.4): 4.9030466
• Log P: 4.907437
• Molar Refractivity: 127.3671 cm^3
• Polarizability: 51.524963 Å^3
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.93
• LOG S: -5.63
• Polar Surface Area: 46.08 Å^2
• Rotatable Bonds: 3