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

• ChemBase ID: 270601
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C1(c2c(NC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C1CNc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-5,8,11H,6H2,1H3
• InChIKey: QLMBVRCJGIGWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08059272
• PubChem SID: 164326511
• PubChem CID: 45073772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0049895
• LogD (pH = 7.4): 1.0103892
• Log P: 1.0104585
• Molar Refractivity: 50.4164 cm^3
• Polarizability: 18.868656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%