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

• ChemBase ID: 331892
• Molecular Formular: C21H16ClN3OS
• Molecular Mass: 393.88924
• Monoisotopic Mass: 393.07026083
• SMILES: N1(C(=O)c2c(ccs2)Cl)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Clc1ccsc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H16ClN3OS/c22-15-9-12-27-20(15)21(26)25-11-8-14-13-5-1-2-6-16(13)24-18(14)19(25)17-7-3-4-10-23-17/h1-7,9-10,12,19,24H,8,11H2
• InChIKey: BESKCWXZOVJYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3660407
• LogD (pH = 7.4): 4.3714485
• Log P: 4.371518
• Molar Refractivity: 107.1895 cm^3
• Polarizability: 41.995487 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: 3.67
• LOG S: -6.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2