methyl 3-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 180585
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)OCC)NC(=O)CCC(=O)OC
• Canonical SMILES: CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCC(=O)OC
• InChI: InChI=1S/C18H22N2O5/c1-3-25-18(23)15(20-16(21)8-9-17(22)24-2)10-12-11-19-14-7-5-4-6-13(12)14/h4-7,11,15,19H,3,8-10H2,1-2H3,(H,20,21)
• InChIKey: GKDGIHFJBCCOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}propanoate

Database IDs

• PubChem SID: 164236495
• PubChem CID: 3794044

CALCULATED PROPERTIES

• Acid pKa: 12.448187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4686824
• LogD (pH = 7.4): 1.4686791
• Log P: 1.4686824
• Molar Refractivity: 90.8267 cm^3
• Polarizability: 36.69098 Å^3
• Polar Surface Area: 97.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds