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

• ChemBase ID: 846414
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1(c(c(c2c1cccc2)C)C(=O)NC[C@@H]1NCCC1)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)NC[C@H]1CCCN1
• InChI: InChI=1S/C16H21N3O/c1-11-13-7-3-4-8-14(13)19(2)15(11)16(20)18-10-12-6-5-9-17-12/h3-4,7-8,12,17H,5-6,9-10H2,1-2H3,(H,18,20)/t12-/m1/s1
• InChIKey: UKQUHMSKGCHMIN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.51873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3309286
• LogD (pH = 7.4): -0.9952774
• Log P: 1.9045838
• Molar Refractivity: 80.8706 cm^3
• Polarizability: 31.922533 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.32
• LOG S: -2.31
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 3