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

• ChemBase ID: 198958
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(OCC(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C23H26N2O4/c1-15(2)14-29-18-10-8-16(9-11-18)22(26)25-21(23(27)28-3)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,26)
• InChIKey: CQFGQETYKTYKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254868
• PubChem CID: 3499122

CALCULATED PROPERTIES

• Acid pKa: 15.049083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.081924
• LogD (pH = 7.4): 4.081924
• Log P: 4.081924
• Molar Refractivity: 111.2936 cm^3
• Polarizability: 44.127 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds