3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid

C23H21N3O5 — CID 506332

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C23H21N3O5/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31/h2-9,12,14,24H,10-11,13H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyQJYGZNPXMPXPJI-CQSZACIVSA-N
MW419.44 g/mol
LogP2.42
Rot. Bonds4

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid (PubChem CID 506332) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid
PubChem CID506332
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12
InChIInChI=1S/C23H21N3O5/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31/h2-9,12,14,24H,10-11,13H2,1H3,(H,30,31)/t14-/m1/s1
InChIKeyQJYGZNPXMPXPJI-CQSZACIVSA-N
XLogP2.42
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carmoxirole
CID 57364
4-[2-(1H-Indol-3-yl)-2-oxo-acetylamino]-benzoic acid methyl ester
CID 2176047
Piperazine, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 3054779
(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 9848710
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-3-(methoxycarbonyl)-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9959716
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506244
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-phenyl-1H-indol-3-yl)ethane-1,2-dione
CID 507809
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507847
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-indole-7-carboxamide
CID 507868
US9682968, Example-25a (+)
CID 90466447

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid (CID 506332) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid?
The InChIKey is QJYGZNPXMPXPJI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31/h2-9,12,14,24H,10-11,13H2,1H3,(H,30,31)/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 506332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).