3,5-dimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 738321
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)[nH]c2c(c1C)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-13-8-9-16-15(12-13)14(2)19(22-16)20(24)23-11-5-7-18(23)17-6-3-4-10-21-17/h3-4,6,8-10,12,18,22H,5,7,11H2,1-2H3
• InChIKey: ZYXWHDMUGSNDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 3,5-dimethyl-2-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 3,5-dimethyl-2-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.733564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5086086
• LogD (pH = 7.4): 3.5226877
• Log P: 3.5228705
• Molar Refractivity: 95.196 cm^3
• Polarizability: 37.255913 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: 1.43
• LOG S: -1.45
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2