2-[2-(3,5-dimethylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 481106
• Molecular Formular: C25H23N3O
• Molecular Mass: 381.46962
• Monoisotopic Mass: 381.18411237
• SMILES: c12C(N(C(=O)c3cc(cc(c3)C)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O/c1-16-13-17(2)15-18(14-16)25(29)28-12-10-20-19-7-3-4-8-21(19)27-23(20)24(28)22-9-5-6-11-26-22/h3-9,11,13-15,24,27H,10,12H2,1-2H3
• InChIKey: OFHXQOMYLAHGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,5-dimethylbenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(3,5-dimethylbenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 2-(3,5-dimethylbenzoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.875957
• LogD (pH = 7.4): 4.8813653
• Log P: 4.8814344
• Molar Refractivity: 115.5772 cm^3
• Polarizability: 45.025833 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.13
• LOG S: -6.99
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2