methyl 2,3-dihydro-1H-indole-2-carboxylate

• ChemBase ID: 264294
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: N1C(C(=O)OC)Cc2c1cccc2
• Canonical SMILES: COC(=O)C1Cc2c(N1)cccc2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-5,9,11H,6H2,1H3
• InChIKey: URORFKDEPJFPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1H-indole-2-carboxylate
• Synonyms: methyl 2,3-dihydro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD05865114
• PubChem SID: 164320204
• PubChem CID: 2794655

CALCULATED PROPERTIES

• Acid pKa: 14.360226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3217326
• LogD (pH = 7.4): 1.3217459
• Log P: 1.3217461
• Molar Refractivity: 50.1604 cm^3
• Polarizability: 18.869806 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%