1-tert-butyl 5-methyl 3-(2-aminoethyl)-1H-indole-1,5-dicarboxylate hydrochloride

• ChemBase ID: 44420
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)C(=O)OC)CCN.Cl
• Canonical SMILES: NCCc1cn(c2c1cc(cc2)C(=O)OC)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C17H22N2O4.ClH/c1-17(2,3)23-16(21)19-10-12(7-8-18)13-9-11(15(20)22-4)5-6-14(13)19;/h5-6,9-10H,7-8,18H2,1-4H3;1H
• InChIKey: UMYIIMXQISWTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 5-methyl 3-(2-aminoethyl)-1H-indole-1,5-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-tert-butyl 5-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate hydrochloride
• Synonyms: 1-(tert-Butyl) 5-methyl 3-(2-aminoethyl)-1H-indole-1,5-dicarboxylate hydrochloride

Database IDs

• MDL Number: MFCD07698598
• PubChem SID: 162049183
• PubChem CID: 18526246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5167424
• LogD (pH = 7.4): 0.31397125
• Log P: 2.4829743
• Molar Refractivity: 87.0977 cm^3
• Polarizability: 35.035465 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%