3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid

C21H20N2O4 — CID 10784983

IUPAC3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(CCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-13-18(20(26)21(22)27)19-15(10-11-17(24)25)8-5-9-16(19)23(13)12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,25)
InChIKeyBFEOFCACIIMPHR-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.68
Rot. Bonds7

About 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid

3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid (PubChem CID 10784983) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid
PubChem CID10784983
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid
SMILESCc1c(C(=O)C(N)=O)c2c(CCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H20N2O4/c1-13-18(20(26)21(22)27)19-15(10-11-17(24)25)8-5-9-16(19)23(13)12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,25)
InChIKeyBFEOFCACIIMPHR-UHFFFAOYSA-N
XLogP2.68
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid?
The IUPAC name of 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid (CID 10784983) is 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid is Cc1c(C(=O)C(N)=O)c2c(CCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid?
The InChIKey is BFEOFCACIIMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-18(20(26)21(22)27)19-15(10-11-17(24)25)8-5-9-16(19)23(13)12-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H2,22,27)(H,24,25).
What are the key properties of 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid?
3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)propanoic acid is sourced from PubChem (CID 10784983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).