3-(2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)pyrrolidine

• ChemBase ID: 515033
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2c(C3CNCC3)cccc2)C1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H23N3O/c26-22(18-7-2-1-5-16(18)15-9-11-23-13-15)25-12-10-21-19(14-25)17-6-3-4-8-20(17)24-21/h1-8,15,23-24H,9-14H2
• InChIKey: UEWWZRYZRARGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)pyrrolidine
• IUPAC Traditional name: 3-(2-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)pyrrolidine
• Synonyms: 2-[2-(3-pyrrolidinyl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 2
• Log P: 1.7
• LOG S: -3.17

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.5141115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.67055595
• LogD (pH = 7.4): -0.30582583
• Log P: 2.5641115
• Molar Refractivity: 104.6694 cm^3
• Polarizability: 40.88081 Å^3
• Polar Surface Area: 48.13 Å^2