3-[2-(quinolin-8-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol

• ChemBase ID: 471395
• Molecular Formular: C27H23N3O
• Molecular Mass: 405.49102
• Monoisotopic Mass: 405.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1c2ncccc2ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H23N3O/c31-21-10-4-7-19(16-21)27-26-23(22-11-1-2-12-24(22)29-26)13-15-30(27)17-20-8-3-6-18-9-5-14-28-25(18)20/h1-12,14,16,27,29,31H,13,15,17H2
• InChIKey: CBDKDBMMYZFYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(quinolin-8-ylmethyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• IUPAC Traditional name: 3-[2-(quinolin-8-ylmethyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]phenol
• Synonyms: 3-[2-(8-quinolinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2461004
• LogD (pH = 7.4): 5.2735214
• Log P: 5.336097
• Molar Refractivity: 123.6719 cm^3
• Polarizability: 50.195488 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.8
• LOG S: -5.47
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3