N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 824344
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: n1(c2c(cc1)cc(CN1CC(C(=O)NCC)CC1)cc2)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C17H23N3O/c1-3-18-17(21)15-7-9-20(12-15)11-13-4-5-16-14(10-13)6-8-19(16)2/h4-6,8,10,15H,3,7,9,11-12H2,1-2H3,(H,18,21)
• InChIKey: KDLMVBUKOGOEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(1-methylindol-5-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: N-ethyl-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.974363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5351019
• LogD (pH = 7.4): -0.115991935
• Log P: 1.7950715
• Molar Refractivity: 85.6783 cm^3
• Polarizability: 34.059723 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.49
• LOG S: -2.55
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 4