3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 769582
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O/c25-21-15(11-14-5-1-3-7-18(14)23-21)12-24-10-9-17-16-6-2-4-8-19(16)22-20(17)13-24/h1-8,11,22H,9-10,12-13H2,(H,23,25)
• InChIKey: IQTOEFLIZAQXRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-1H-quinolin-2-one
• Synonyms: 3-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylmethyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1513884
• LogD (pH = 7.4): 3.1507661
• Log P: 3.203793
• Molar Refractivity: 102.024 cm^3
• Polarizability: 39.09172 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.49
• LOG S: -4.58
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 2