N-(5-{[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide

• ChemBase ID: 608919
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H25N3O2S/c1-16(29)26-23-12-11-17(31-23)15-28-14-13-19-18-7-3-5-9-21(18)27-24(19)25(28)20-8-4-6-10-22(20)30-2/h3-12,25,27H,13-15H2,1-2H3,(H,26,29)
• InChIKey: HKAMHGCIIKWODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• IUPAC Traditional name: N-(5-{[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• Synonyms: N-(5-{[1-(2-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.175687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1348543
• LogD (pH = 7.4): 4.628946
• Log P: 4.640924
• Molar Refractivity: 125.1457 cm^3
• Polarizability: 48.86465 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -5.58
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 4