3,5-dimethyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 333330
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C15H19N3O/c1-9-3-4-13-12(7-9)10(2)14(18-13)15(19)17-11-5-6-16-8-11/h3-4,7,11,16,18H,5-6,8H2,1-2H3,(H,17,19)/t11-/m1/s1
• InChIKey: UPHWDHLXFCRNLB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[(3R)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[(3R)-3-pyrrolidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780832
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.5558782
• LogD (pH = 7.4): -1.134545
• Log P: 1.6769665
• Molar Refractivity: 76.3705 cm^3
• Polarizability: 30.07918 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.54
• LOG S: -3.25
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2