{2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea

• ChemBase ID: 4785
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: [nH]1cccc1[C@H](C)C1=c2cc(ccc2=NC1=O)NC(=O)N
• Canonical SMILES: NC(=O)Nc1ccc2=NC(=O)C(=c2c1)[C@H](c1ccc[nH]1)C
• InChI: InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
• InChIKey: KJDBLWKTHMHALD-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]-2H-indol-5-yl}urea
• IUPAC Traditional name: 2-oxo-3-[(1R)-1-(1H-pyrrol-2-yl)ethyl]indol-5-ylurea
• Synonyms: 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA

Database IDs

• PubChem SID: 99443603; 160968217
• PubChem CID: 46937053

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.664118
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13420098
• LogD (pH = 7.4): 0.13420111
• Log P: 0.13420132
• Molar Refractivity: 80.9154 cm^3
• Polarizability: 29.267294 Å^3
• Polar Surface Area: 100.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -3.49
• Solubility (Water): 9.11e-02 g/l

DETAILS

DrugBank - DB07132

Drug information: experimental