methyl 2-[3-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoate

• ChemBase ID: 71172
• Molecular Formular: C22H31ClN2O4
• Molecular Mass: 422.94554
• Monoisotopic Mass: 422.19723516
• SMILES: C(=O)(C(CC(C)C)c1[nH]c2c(c1CCNC(=O)OC(C)(C)C)cc(cc2)Cl)OC
• Canonical SMILES: COC(=O)C(c1[nH]c2c(c1CCNC(=O)OC(C)(C)C)cc(cc2)Cl)CC(C)C
• InChI: InChI=1S/C22H31ClN2O4/c1-13(2)11-17(20(26)28-6)19-15(9-10-24-21(27)29-22(3,4)5)16-12-14(23)7-8-18(16)25-19/h7-8,12-13,17,25H,9-11H2,1-6H3,(H,24,27)
• InChIKey: FEPJKFQNYVJJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-5-chloro-1H-indol-2-yl]-4-methylpentanoate
• IUPAC Traditional name: methyl 2-(3-{2-[(tert-butoxycarbonyl)amino]ethyl}-5-chloro-1H-indol-2-yl)-4-methylpentanoate
• Synonyms: 2-[3-(2-tert-Butoxycarbonyl-amino-ethyl)-5-chloro-1H-indol-2-yl]-4-methyl-pentanoic acid methyl ester

Database IDs

• PubChem SID: 162103558
• PubChem CID: 71299859

CALCULATED PROPERTIES

• Acid pKa: 14.220478
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.005366
• LogD (pH = 7.4): 5.005366
• Log P: 5.005366
• Molar Refractivity: 114.33 cm^3
• Polarizability: 45.83793 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false