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

• ChemBase ID: 71173
• Molecular Formular: C21H29ClN2O4
• Molecular Mass: 408.91896
• Monoisotopic Mass: 408.1815851
• SMILES: C(=O)(C(CC(C)C)c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)OC
• Canonical SMILES: COC(=O)C(c1[nH]c2c(c1CNC(=O)OC(C)(C)C)cc(cc2)Cl)CC(C)C
• InChI: InChI=1S/C21H29ClN2O4/c1-12(2)9-15(19(25)27-6)18-16(11-23-20(26)28-21(3,4)5)14-10-13(22)7-8-17(14)24-18/h7-8,10,12,15,24H,9,11H2,1-6H3,(H,23,26)
• InChIKey: VQSCIKOKBVQNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103581
• PubChem CID: 71299875

CALCULATED PROPERTIES

• Acid pKa: 13.753549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7167044
• LogD (pH = 7.4): 4.7167044
• Log P: 4.7167044
• Molar Refractivity: 109.575 cm^3
• Polarizability: 43.99704 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false