3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C21H28N2O6 — CID 170881495

IUPAC3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)Cn1c(C)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C21H28N2O6/c1-6-28-18(24)12-23-13(2)15(14-9-7-8-10-17(14)23)11-16(19(25)26)22-20(27)29-21(3,4)5/h7-10,16H,6,11-12H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyYFTRFZNOCCPSFN-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.03
Rot. Bonds7

About 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881495) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881495
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOC(=O)Cn1c(C)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21
InChIInChI=1S/C21H28N2O6/c1-6-28-18(24)12-23-13(2)15(14-9-7-8-10-17(14)23)11-16(19(25)26)22-20(27)29-21(3,4)5/h7-10,16H,6,11-12H2,1-5H3,(H,22,27)(H,25,26)
InChIKeyYFTRFZNOCCPSFN-UHFFFAOYSA-N
XLogP3.03
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881495) is 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOC(=O)Cn1c(C)c(CC(NC(=O)OC(C)(C)C)C(=O)O)c2ccccc21.
What is the InChIKey of 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YFTRFZNOCCPSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-6-28-18(24)12-23-13(2)15(14-9-7-8-10-17(14)23)11-16(19(25)26)22-20(27)29-21(3,4)5/h7-10,16H,6,11-12H2,1-5H3,(H,22,27)(H,25,26).
What are the key properties of 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxy-2-oxoethyl)-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).