2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid

C28H24N2O5 — CID 22359335

IUPAC2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid
SMILESCCCc1c(C(=O)C(N)=O)c2c(C(=O)C(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H24N2O5/c1-2-9-21-24(26(32)27(29)33)23-20(25(31)28(34)35)14-8-15-22(23)30(21)16-18-12-6-7-13-19(18)17-10-4-3-5-11-17/h3-8,10-15H,2,9,16H2,1H3,(H2,29,33)(H,34,35)
InChIKeyKMRFGMDVZJIKQZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.24
Rot. Bonds9

About 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid

2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid (PubChem CID 22359335) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid
PubChem CID22359335
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid
SMILESCCCc1c(C(=O)C(N)=O)c2c(C(=O)C(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H24N2O5/c1-2-9-21-24(26(32)27(29)33)23-20(25(31)28(34)35)14-8-15-22(23)30(21)16-18-12-6-7-13-19(18)17-10-4-3-5-11-17/h3-8,10-15H,2,9,16H2,1H3,(H2,29,33)(H,34,35)
InChIKeyKMRFGMDVZJIKQZ-UHFFFAOYSA-N
XLogP4.24
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid (CID 22359335) is 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid is CCCc1c(C(=O)C(N)=O)c2c(C(=O)C(=O)O)cccc2n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid?
The InChIKey is KMRFGMDVZJIKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-2-9-21-24(26(32)27(29)33)23-20(25(31)28(34)35)14-8-15-22(23)30(21)16-18-12-6-7-13-19(18)17-10-4-3-5-11-17/h3-8,10-15H,2,9,16H2,1H3,(H2,29,33)(H,34,35).
What are the key properties of 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid?
2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid has a molecular weight of 468.51 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxamoyl-1-[(2-phenylphenyl)methyl]-2-propylindol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 22359335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).