5-[1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 682445
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H19N3O3S/c1-25-12-4-5-13-11(9-12)10-14(21-13)19(24)22-8-2-3-15(22)16-6-7-17(26-16)18(20)23/h4-7,9-10,15,21H,2-3,8H2,1H3,(H2,20,23)
• InChIKey: YGEQFZKTNBTVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5853615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2183287
• LogD (pH = 7.4): 2.218327
• Log P: 2.218329
• Molar Refractivity: 99.9332 cm^3
• Polarizability: 38.62829 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.74
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 4