methyl 2,3-dihydro-1H-indole-7-carboxylate

• ChemBase ID: 289473
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: O=C(c1cccc2c1NCC2)OC
• Canonical SMILES: COC(=O)c1cccc2c1NCC2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-4,11H,5-6H2,1H3
• InChIKey: IMJZMELPOAMWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1H-indole-7-carboxylate
• Synonyms: Methyl indoline-7-carboxylate

Database IDs

• CAS Number: 112106-91-9
• PubChem SID: 180675004
• PubChem CID: 14072919

CALCULATED PROPERTIES

• Acid pKa: 17.850946
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.139216
• LogD (pH = 7.4): 2.1393871
• Log P: 2.1393895
• Molar Refractivity: 51.5867 cm^3
• Polarizability: 18.766956 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%