1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-4-carboxamide

• ChemBase ID: 718645
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12ccn(c1cccc2C(=O)NCCNc1cnccc1)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)NCCNc1cccnc1
• InChI: InChI=1S/C17H18N4O/c1-21-11-7-14-15(5-2-6-16(14)21)17(22)20-10-9-19-13-4-3-8-18-12-13/h2-8,11-12,19H,9-10H2,1H3,(H,20,22)
• InChIKey: CJHXEBBZPVUWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-indole-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(pyridin-3-ylamino)ethyl]indole-4-carboxamide
• Synonyms: 1-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1H-indole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1503656
• LogD (pH = 7.4): 1.4214453
• Log P: 1.4268268
• Molar Refractivity: 88.1422 cm^3
• Polarizability: 33.66039 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.59
• LOG S: -1.85
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5