N-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase ID: 527153
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: c12c(n(c(c1CC(=O)NCCN1CCCC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCCN1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-5-9-25-16(2)17(21-18(25)14-22(3,4)15-19(21)26)13-20(27)23-8-12-24-10-6-7-11-24/h5-15H2,1-4H3,(H,23,27)
• InChIKey: GEPRBNWABHRYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-[2-(pyrrolidin-1-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• Synonyms: N-[2-(1-pyrrolidinyl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17578301
• LogD (pH = 7.4): 1.9156845
• Log P: 2.4936602
• Molar Refractivity: 111.0463 cm^3
• Polarizability: 42.353462 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -4.42
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5