methyl 3-(1H-indol-3-yl)-2-{[4-(propan-2-yloxy)phenyl]formamido}propanoate

• ChemBase ID: 199058
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(OC(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)OC(C)C
• InChI: InChI=1S/C22H24N2O4/c1-14(2)28-17-10-8-15(9-11-17)21(25)24-20(22(26)27-3)12-16-13-23-19-7-5-4-6-18(16)19/h4-11,13-14,20,23H,12H2,1-3H3,(H,24,25)
• InChIKey: PEWICKSZGIJXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-{[4-(propan-2-yloxy)phenyl]formamido}propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-[(4-isopropoxyphenyl)formamido]propanoate

Database IDs

• PubChem SID: 164254968
• PubChem CID: 3734819

CALCULATED PROPERTIES

• Acid pKa: 15.044445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6110039
• LogD (pH = 7.4): 3.6110039
• Log P: 3.6110039
• Molar Refractivity: 106.7168 cm^3
• Polarizability: 42.283886 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds