3,5,7-trimethyl-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase ID: 478244
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H]1CCNC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H21N3O/c1-9-6-10(2)14-13(7-9)11(3)15(19-14)16(20)18-12-4-5-17-8-12/h6-7,12,17,19H,4-5,8H2,1-3H3,(H,18,20)/t12-/m0/s1
• InChIKey: JZMACWVDTQAYBQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[(3S)-pyrrolidin-3-yl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[(3S)-3-pyrrolidinyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088841
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.0424567
• LogD (pH = 7.4): -0.6211235
• Log P: 2.190388
• Molar Refractivity: 81.4117 cm^3
• Polarizability: 31.845274 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: 3.0
• LOG S: -3.74
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2