4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 659542
• Molecular Formular: C16H20ClN3O
• Molecular Mass: 305.8025
• Monoisotopic Mass: 305.12948996
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C16H20ClN3O/c1-19-7-6-11(10-19)9-18-16(21)15-8-12-13(17)4-3-5-14(12)20(15)2/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,21)
• InChIKey: GGGGCGWEGMUTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]indole-2-carboxamide
• Synonyms: 4-chloro-1-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2589794
• LogD (pH = 7.4): 0.29720348
• Log P: 1.978441
• Molar Refractivity: 86.2679 cm^3
• Polarizability: 33.85115 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -3.0
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 3