tert-butyl 4-amino-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 118545
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(C(=O)OC(C)(C)C)c2c(CC1)c(N)ccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2N)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8,14H2,1-3H3
• InChIKey: AJOIZSPQKCKYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-2,3-dihydroindole-1-carboxylate
• Synonyms: tert-butyl 4-amino-2,3-dihydro-1H-indole-1-carboxylate; tert-butyl 4-aminoindoline-1-carboxylate

Database IDs

• MDL Number: MFCD08059274
• PubChem SID: 162102799
• PubChem CID: 52903807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9572412
• LogD (pH = 7.4): 1.9592104
• Log P: 1.9592355
• Molar Refractivity: 67.4761 cm^3
• Polarizability: 25.514772 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.122
• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%; 95+%