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

• ChemBase ID: 390049
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N[C@@H]1CCNC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C14H16ClN3O/c1-8-11-6-9(15)2-3-12(11)18-13(8)14(19)17-10-4-5-16-7-10/h2-3,6,10,16,18H,4-5,7H2,1H3,(H,17,19)/t10-/m1/s1
• InChIKey: QATAEIYEOOYWMU-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436798
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4652548
• LogD (pH = 7.4): -1.0439218
• Log P: 1.7675898
• Molar Refractivity: 76.1341 cm^3
• Polarizability: 30.159348 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: 2.87
• LOG S: -3.68
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 2