3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 352035
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCCN2c3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20-9-4-12-25(20)18-7-3-6-17(15-18)23-21(27)22-11-14-24-13-10-16-5-1-2-8-19(16)24/h1-3,5-8,15H,4,9-14H2,(H2,22,23,27)
• InChIKey: KGJKCXOGFXSFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(2,3-dihydroindol-1-yl)ethyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.372246
• LogD (pH = 7.4): 2.3794265
• Log P: 2.3795195
• Molar Refractivity: 107.1958 cm^3
• Polarizability: 39.627804 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.58
• LOG S: -4.06
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5