tert-butyl 3-[3-(aminomethyl)phenyl]-1H-indole-1-carboxylate

• ChemBase ID: 808913
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H22N2O2/c1-20(2,3)24-19(23)22-13-17(16-9-4-5-10-18(16)22)15-8-6-7-14(11-15)12-21/h4-11,13H,12,21H2,1-3H3
• InChIKey: DCBWMWDVXVWHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[3-(aminomethyl)phenyl]-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[3-(aminomethyl)phenyl]indole-1-carboxylate
• Synonyms: 3-(3-AMINOMETHYL-PHENYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85704297
• LogD (pH = 7.4): 1.847559
• Log P: 3.8380616
• Molar Refractivity: 95.4536 cm^3
• Polarizability: 39.919285 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%