7-chloro-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-indole-2-carboxamide

• ChemBase ID: 695885
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: n1(c(cc2c1c(Cl)ccc2)C(=O)NCC[C@H]1NCCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(Cl)ccc2)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C16H20ClN3O/c1-20-14(10-11-4-2-6-13(17)15(11)20)16(21)19-9-7-12-5-3-8-18-12/h2,4,6,10,12,18H,3,5,7-9H2,1H3,(H,19,21)/t12-/m0/s1
• InChIKey: IHPYHBHYFCGRTF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 7-chloro-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}indole-2-carboxamide
• Synonyms: 7-chloro-1-methyl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1855212
• LogD (pH = 7.4): -1.0919564
• Log P: 2.055167
• Molar Refractivity: 85.4996 cm^3
• Polarizability: 33.859818 Å^3
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.81
• LOG S: -2.98
• Polar Surface Area: 46.06 Å^2
• Rotatable Bonds: 4