methyl 7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

• ChemBase ID: 238075
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: [nH]1c2c(cc1C(=O)OC)CCCC2=O
• Canonical SMILES: COC(=O)c1cc2c([nH]1)C(=O)CCC2
• InChI: InChI=1S/C10H11NO3/c1-14-10(13)7-5-6-3-2-4-8(12)9(6)11-7/h5,11H,2-4H2,1H3
• InChIKey: JVSYLKYTGBAWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 7-oxo-1,4,5,6-tetrahydroindole-2-carboxylate
• Synonyms: methyl 7-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD22391968
• PubChem SID: 164293985
• PubChem CID: 71756086

CALCULATED PROPERTIES

• Acid pKa: 8.69181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2042431
• LogD (pH = 7.4): 1.1855646
• Log P: 1.204488
• Molar Refractivity: 50.8658 cm^3
• Polarizability: 19.19593 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%