1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 704232
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H29N3O2/c1-13-9-17(19-18(10-13)14(2)15(3)22-19)11-21-20(24)16-5-6-23(12-16)7-8-25-4/h9-10,16,22H,5-8,11-12H2,1-4H3,(H,21,24)
• InChIKey: JHXCCGHDCCKBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.929285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8835757
• LogD (pH = 7.4): 0.6223838
• Log P: 2.394016
• Molar Refractivity: 102.3086 cm^3
• Polarizability: 40.10293 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.41
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 6