3,4,7-trimethyl-N-(pyrrolidin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 342071
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCC1NCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)NCC1CCCN1
• InChI: InChI=1S/C17H23N3O/c1-10-6-7-11(2)15-14(10)12(3)16(20-15)17(21)19-9-13-5-4-8-18-13/h6-7,13,18,20H,4-5,8-9H2,1-3H3,(H,19,21)
• InChIKey: YNESLUGYEXGPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-N-(pyrrolidin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,4,7-trimethyl-N-(pyrrolidin-2-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: 3,4,7-trimethyl-N-(2-pyrrolidinylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.237864
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.5277619
• LogD (pH = 7.4): -0.19211076
• Log P: 2.7077506
• Molar Refractivity: 86.0563 cm^3
• Polarizability: 33.691322 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.24
• LOG S: -4.05
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 3