3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 195059
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: c1([nH]c2c(c1CCNC(=O)C1N(C(=O)OCc3ccccc3)CCC1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1CCCN1C(=O)OCc1ccccc1)c([nH]2)C(=O)O
• InChI: InChI=1S/C25H27N3O6/c1-33-17-9-10-20-19(14-17)18(22(27-20)24(30)31)11-12-26-23(29)21-8-5-13-28(21)25(32)34-15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14,21,27H,5,8,11-13,15H2,1H3,(H,26,29)(H,30,31)
• InChIKey: LJYTZYVQAJIIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-[2-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164250969
• PubChem CID: 3809403

CALCULATED PROPERTIES

• Acid pKa: 3.5816355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.89203894
• LogD (pH = 7.4): -0.54425067
• Log P: 2.8051076
• Molar Refractivity: 124.6363 cm^3
• Polarizability: 48.94196 Å^3
• Polar Surface Area: 120.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds