4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid

C25H21N3O4 — CID 91296701

IUPAC4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(NC(=O)C(CC(=O)O)c4ccccc4)n[nH]c3c2)cc1
InChIInChI=1S/C25H21N3O4/c1-15(29)16-7-9-17(10-8-16)19-11-12-20-22(13-19)27-28-24(20)26-25(32)21(14-23(30)31)18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,30,31)(H2,26,27,28,32)
InChIKeyNZPFFIDWFASCMS-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.63
Rot. Bonds7

About 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid

4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid (PubChem CID 91296701) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid
PubChem CID91296701
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid
SMILESCC(=O)c1ccc(-c2ccc3c(NC(=O)C(CC(=O)O)c4ccccc4)n[nH]c3c2)cc1
InChIInChI=1S/C25H21N3O4/c1-15(29)16-7-9-17(10-8-16)19-11-12-20-22(13-19)27-28-24(20)26-25(32)21(14-23(30)31)18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,30,31)(H2,26,27,28,32)
InChIKeyNZPFFIDWFASCMS-UHFFFAOYSA-N
XLogP4.63
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(6-phenyl-1H-indazol-3-yl)butanamide
CID 69062252
N-[6-(4-ethylsulfanylphenyl)-1H-indazol-3-yl]acetamide
CID 69065402
[2-[[6-(2,6-dimethylphenyl)-1H-indazol-3-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 69059417
[2-[[6-(2-methylphenyl)-1H-indazol-3-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 69059540
[2-[[6-(2-ethoxyphenyl)-1H-indazol-3-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 69069627
N-[6-(3-fluorophenyl)-1H-indazol-3-yl]-2-phenoxypropanamide
CID 69061525
N-[2-[[6-(4-methylphenyl)-1H-indazol-3-yl]carbamoylamino]ethyl]acetamide
CID 69091931
4-(4-ethylpiperazin-1-yl)-N-(6-phenyl-1H-indazol-3-yl)benzamide
CID 141458906
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-2,6-difluorobenzamide
CID 69061980
N-[6-(3-acetylphenyl)-1H-indazol-3-yl]-3-fluorobenzamide
CID 69067364
N-(6-phenyl-1H-indazol-3-yl)cyclohexanecarboxamide
CID 69063558
[2-[[6-(5-fluoro-2-methoxyphenyl)-1H-indazol-3-yl]amino]-2-oxo-1-phenylethyl] acetate
CID 69070303

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid?
The IUPAC name of 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid (CID 91296701) is 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid.
What is the SMILES notation for 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid?
The canonical SMILES for 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid is CC(=O)c1ccc(-c2ccc3c(NC(=O)C(CC(=O)O)c4ccccc4)n[nH]c3c2)cc1.
What is the InChIKey of 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid?
The InChIKey is NZPFFIDWFASCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-15(29)16-7-9-17(10-8-16)19-11-12-20-22(13-19)27-28-24(20)26-25(32)21(14-23(30)31)18-5-3-2-4-6-18/h2-13,21H,14H2,1H3,(H,30,31)(H2,26,27,28,32).
What are the key properties of 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid?
4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-acetylphenyl)-1H-indazol-3-yl]amino]-4-oxo-3-phenylbutanoic acid is sourced from PubChem (CID 91296701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).