5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 567120
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H25N3O3/c1-21-16-6-5-14(24-2)9-13(16)10-17(21)19(23)20-15-11-25-12-18(15)22-7-3-4-8-22/h5-6,9-10,15,18H,3-4,7-8,11-12H2,1-2H3,(H,20,23)/t15-,18-/m0/s1
• InChIKey: WDRHSGCNTQNACR-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.02154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.86068505
• LogD (pH = 7.4): 0.87934506
• Log P: 1.4578058
• Molar Refractivity: 96.332 cm^3
• Polarizability: 38.139294 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.39
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4