methyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 261976
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2c(CC1)cc(cc2)N)C(=O)OC
• Canonical SMILES: COC(=O)N1CCc2c1ccc(c2)N
• InChI: InChI=1S/C10H12N2O2/c1-14-10(13)12-5-4-7-6-8(11)2-3-9(7)12/h2-3,6H,4-5,11H2,1H3
• InChIKey: FIJYPILPCPEDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: methyl 5-amino-2,3-dihydroindole-1-carboxylate
• Synonyms: methyl 5-amino-2,3-dihydro-1H-indole-1-carboxylate

Database IDs

• MDL Number: MFCD11137592
• PubChem SID: 164317886
• PubChem CID: 28418827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9006654
• LogD (pH = 7.4): 0.9052176
• Log P: 0.90527594
• Molar Refractivity: 53.6705 cm^3
• Polarizability: 19.999954 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%