tert-butyl 5-(aminomethyl)-1H-indole-1-carboxylate hydrochloride

• ChemBase ID: 71933
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: c1(ccc2c(c1)ccn2C(=O)OC(C)(C)C)CN.Cl
• Canonical SMILES: NCc1ccc2c(c1)ccn2C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C14H18N2O2.ClH/c1-14(2,3)18-13(17)16-7-6-11-8-10(9-15)4-5-12(11)16;/h4-8H,9,15H2,1-3H3;1H
• InChIKey: KOZMDQMQJKFHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(aminomethyl)-1H-indole-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 5-(aminomethyl)indole-1-carboxylate hydrochloride
• Synonyms: tert-Butyl 5-(aminomethyl)-1H-indole-1-carboxylate hydrochloride

Database IDs

• PubChem SID: 162104024
• PubChem CID: 71299957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7861386
• LogD (pH = 7.4): 0.23154081
• Log P: 2.1908362
• Molar Refractivity: 70.3174 cm^3
• Polarizability: 28.867865 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT