tert-butyl 5-(aminomethyl)-3-formyl-1H-indole-1-carboxylate

• ChemBase ID: 811909
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1c(c2cc(ccc2n1C(=O)OC(C)(C)C)CN)C=O
• Canonical SMILES: O=Cc1cn(c2c1cc(CN)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18N2O3/c1-15(2,3)20-14(19)17-8-11(9-18)12-6-10(7-16)4-5-13(12)17/h4-6,8-9H,7,16H2,1-3H3
• InChIKey: AXDNEVAJDXLDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(aminomethyl)-3-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(aminomethyl)-3-formylindole-1-carboxylate
• Synonyms: TERT-BUTYL 5-(AMINOMETHYL)-3-FORMYL-1H-INDOLE-1-CARBOXYLATE

Database IDs

• CAS Number: 887576-59-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0403605
• LogD (pH = 7.4): 0.14583221
• Log P: 1.9033384
• Molar Refractivity: 76.9014 cm^3
• Polarizability: 30.750341 Å^3
• Polar Surface Area: 74.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%