2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid

C25H19NO4 — CID 68824146

IUPAC2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCC(=O)c1ccc(-c2ccc3[nH]c(Cc4ccccc4)c(C(=O)C(=O)O)c3c2)cc1
InChIInChI=1S/C25H19NO4/c1-15(27)17-7-9-18(10-8-17)19-11-12-21-20(14-19)23(24(28)25(29)30)22(26-21)13-16-5-3-2-4-6-16/h2-12,14,26H,13H2,1H3,(H,29,30)
InChIKeyAUBWLVPXAOQCSO-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.90
Rot. Bonds6

About 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid

2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid (PubChem CID 68824146) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid
PubChem CID68824146
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid
SMILESCC(=O)c1ccc(-c2ccc3[nH]c(Cc4ccccc4)c(C(=O)C(=O)O)c3c2)cc1
InChIInChI=1S/C25H19NO4/c1-15(27)17-7-9-18(10-8-17)19-11-12-21-20(14-19)23(24(28)25(29)30)22(26-21)13-16-5-3-2-4-6-16/h2-12,14,26H,13H2,1H3,(H,29,30)
InChIKeyAUBWLVPXAOQCSO-UHFFFAOYSA-N
XLogP4.90
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
1-[4-(3-benzyl-1H-indol-2-yl)phenyl]ethanone
CID 101026071
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
2-[3-(4-acetylphenyl)phenyl]acetate
CID 22930376
N-(2-benzyl-1H-indol-3-yl)-N-ethylacetamide
CID 67842609
1-(5-amino-2-phenyl-1H-indol-4-yl)ethanone
CID 23402126
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-[4-(1H-indol-5-yl)phenyl]ethanone
CID 82039796
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702
6-[3-(methylsulfanylmethyl)phenyl]-4-oxo-1H-quinoline-2-carboxylic acid
CID 155969041
1-azulen-2-ylethanone
CID 15255141

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid (CID 68824146) is 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid is CC(=O)c1ccc(-c2ccc3[nH]c(Cc4ccccc4)c(C(=O)C(=O)O)c3c2)cc1.
What is the InChIKey of 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid?
The InChIKey is AUBWLVPXAOQCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-15(27)17-7-9-18(10-8-17)19-11-12-21-20(14-19)23(24(28)25(29)30)22(26-21)13-16-5-3-2-4-6-16/h2-12,14,26H,13H2,1H3,(H,29,30).
What are the key properties of 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid?
2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid has a molecular weight of 397.43 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-acetylphenyl)-2-benzyl-1H-indol-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 68824146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).