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

• ChemBase ID: 201051
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1ccc(cc1)OCCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C25H30N2O4/c1-4-30-25(29)23(15-19-16-26-22-8-6-5-7-21(19)22)27-24(28)18-9-11-20(12-10-18)31-14-13-17(2)3/h5-12,16-17,23,26H,4,13-15H2,1-3H3,(H,27,28)
• InChIKey: DALWTDHCNNMZNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256961
• PubChem CID: 3449762

CALCULATED PROPERTIES

• Acid pKa: 15.049559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.805347
• LogD (pH = 7.4): 4.805347
• Log P: 4.805347
• Molar Refractivity: 120.7202 cm^3
• Polarizability: 47.81383 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds