3,4,7-trimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 684566
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O/c1-13-9-10-14(2)19-18(13)15(3)20(23-19)21(25)24-12-6-8-17(24)16-7-4-5-11-22-16/h4-5,7,9-11,17,23H,6,8,12H2,1-3H3
• InChIKey: HGPMVYHXLUHUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,4,7-trimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 3,4,7-trimethyl-2-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1862335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.02203
• LogD (pH = 7.4): 4.036109
• Log P: 4.036292
• Molar Refractivity: 100.2372 cm^3
• Polarizability: 39.022423 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.89
• LOG S: -1.95
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2