3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indol-5-yl)urea

• ChemBase ID: 354928
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: N1(C(=O)CCC1CCNC(=O)Nc1cc2c([nH]cc2)cc1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)Nc2ccc3c(c2)cc[nH]3)CCC1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-23(2)11-12-24-16(4-6-18(24)25)8-10-21-19(26)22-15-3-5-17-14(13-15)7-9-20-17/h3,5,7,9,13,16,20H,4,6,8,10-12H2,1-2H3,(H2,21,22,26)
• InChIKey: OJLFZSFVZRTGGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indol-5-yl)urea
• IUPAC Traditional name: 3-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1-(1H-indol-5-yl)urea
• Synonyms: N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-N'-1H-indol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.354478
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.0435417
• LogD (pH = 7.4): -0.2881591
• Log P: 0.81076187
• Molar Refractivity: 103.3212 cm^3
• Polarizability: 40.12352 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.82
• LOG S: -2.51
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7