N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-yl)butanamide

• ChemBase ID: 744176
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(N1CCCC1)CC)C)C
• Canonical SMILES: CCC(C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCCC1
• InChI: InChI=1S/C19H27N3O/c1-4-18(22-9-5-6-10-22)19(23)20-12-15-7-8-17-16(11-15)13(2)14(3)21-17/h7-8,11,18,21H,4-6,9-10,12H2,1-3H3,(H,20,23)
• InChIKey: GZMYCJLYFXJGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-yl)butanamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-yl)butanamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-pyrrolidin-1-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790248
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.28548628
• LogD (pH = 7.4): 2.044625
• Log P: 3.1181881
• Molar Refractivity: 95.2405 cm^3
• Polarizability: 37.673008 Å^3
• Polar Surface Area: 48.13 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: 3.39
• LOG S: -4.38
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5