tert-butyl 3-(3-aminopropyl)-1H-indole-1-carboxylate

• ChemBase ID: 808912
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)CCCN
• Canonical SMILES: NCCCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O2/c1-16(2,3)20-15(19)18-11-12(7-6-10-17)13-8-4-5-9-14(13)18/h4-5,8-9,11H,6-7,10,17H2,1-3H3
• InChIKey: OGBNYEGWCOIVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-aminopropyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-aminopropyl)indole-1-carboxylate
• Synonyms: 3-(3-AMINO-PROPYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.09592244
• LogD (pH = 7.4): 0.42655793
• Log P: 2.924066
• Molar Refractivity: 79.6734 cm^3
• Polarizability: 32.482746 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%