3-(2,3-dihydroxypropyl)-1-(1H-indol-5-yl)-3-methylurea

• ChemBase ID: 541076
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: C(=O)(N(CC(O)CO)C)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: OCC(CN(C(=O)Nc1ccc2c(c1)cc[nH]2)C)O
• InChI: InChI=1S/C13H17N3O3/c1-16(7-11(18)8-17)13(19)15-10-2-3-12-9(6-10)4-5-14-12/h2-6,11,14,17-18H,7-8H2,1H3,(H,15,19)
• InChIKey: KNLBMGDARMIIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxypropyl)-1-(1H-indol-5-yl)-3-methylurea
• IUPAC Traditional name: 3-(2,3-dihydroxypropyl)-1-(1H-indol-5-yl)-3-methylurea
• Synonyms: N-(2,3-dihydroxypropyl)-N'-1H-indol-5-yl-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137816
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.103087805
• LogD (pH = 7.4): 0.10308706
• Log P: 0.10308782
• Molar Refractivity: 72.7324 cm^3
• Polarizability: 28.307528 Å^3
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: -0.34
• LOG S: -2.14
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4