3-[2-(3-aminophenyl)-2-oxoethyl]-5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 189957
• Molecular Formular: C16H13BrN2O3
• Molecular Mass: 361.19002
• Monoisotopic Mass: 360.01095429
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(CC(=O)c1cc(N)ccc1)O
• Canonical SMILES: Nc1cccc(c1)C(=O)CC1(O)C(=O)Nc2c1cc(Br)cc2
• InChI: InChI=1S/C16H13BrN2O3/c17-10-4-5-13-12(7-10)16(22,15(21)19-13)8-14(20)9-2-1-3-11(18)6-9/h1-7,22H,8,18H2,(H,19,21)
• InChIKey: XHQRKVVLZHBKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-aminophenyl)-2-oxoethyl]-5-bromo-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(3-aminophenyl)-2-oxoethyl]-5-bromo-3-hydroxy-1H-indol-2-one

Database IDs

• PubChem SID: 164245867
• PubChem CID: 3726982

CALCULATED PROPERTIES

• Acid pKa: 11.228319
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8403604
• LogD (pH = 7.4): 1.841828
• Log P: 1.8419114
• Molar Refractivity: 87.8121 cm^3
• Polarizability: 32.398243 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds