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

• ChemBase ID: 863361
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-5-12-24(13-17-8-10-22-11-9-17)21(25)20-16(4)18-14(2)6-7-15(3)19(18)23-20/h6-11,23H,5,12-13H2,1-4H3
• InChIKey: PGIJZCUTYHADGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.106796
• LogD (pH = 7.4): 4.214777
• Log P: 4.2163963
• Molar Refractivity: 102.7457 cm^3
• Polarizability: 39.759945 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -2.67
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5