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

• ChemBase ID: 199663
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)OCCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C24H28N2O4/c1-16(2)12-13-30-19-10-8-17(9-11-19)23(27)26-22(24(28)29-3)14-18-15-25-21-7-5-4-6-20(18)21/h4-11,15-16,22,25H,12-14H2,1-3H3,(H,26,27)
• InChIKey: VZMKFTJAAMNAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255573
• PubChem CID: 3809964

CALCULATED PROPERTIES

• Acid pKa: 15.0495615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.448539
• LogD (pH = 7.4): 4.448539
• Log P: 4.448539
• Molar Refractivity: 115.9716 cm^3
• Polarizability: 45.970287 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds