4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 577121
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cccc2c1ccn2C)OC
• InChI: InChI=1S/C22H24N2O3/c1-23-11-10-17-18(5-4-6-20(17)23)22(25)24-12-9-15(14-24)19-13-16(26-2)7-8-21(19)27-3/h4-8,10-11,13,15H,9,12,14H2,1-3H3
• InChIKey: UQJWZANUQHTKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methylindole
• Synonyms: 4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -4.14

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.182908
• LogD (pH = 7.4): 3.182908
• Log P: 3.182908
• Molar Refractivity: 105.947 cm^3
• Polarizability: 41.40041 Å^3
• Polar Surface Area: 43.7 Å^2