3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid

C22H18ClN3O5 — CID 175403278

IUPAC3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid
SMILESCc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4cc(C(=O)O)ccc34)C2=O)c(Cl)c1
InChIInChI=1S/C22H18ClN3O5/c1-11-2-5-18(15(23)8-11)26-7-6-16(21(26)29)25-20(28)19(27)14-10-24-17-9-12(22(30)31)3-4-13(14)17/h2-5,8-10,16,24H,6-7H2,1H3,(H,25,28)(H,30,31)
InChIKeyZAJUNGDURBSAJT-UHFFFAOYSA-N
MW439.86 g/mol
LogP2.93
Rot. Bonds5

About 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid

3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid (PubChem CID 175403278) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid
PubChem CID175403278
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid
SMILESCc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4cc(C(=O)O)ccc34)C2=O)c(Cl)c1
InChIInChI=1S/C22H18ClN3O5/c1-11-2-5-18(15(23)8-11)26-7-6-16(21(26)29)25-20(28)19(27)14-10-24-17-9-12(22(30)31)3-4-13(14)17/h2-5,8-10,16,24H,6-7H2,1H3,(H,25,28)(H,30,31)
InChIKeyZAJUNGDURBSAJT-UHFFFAOYSA-N
XLogP2.93
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1H-indol-3-yl)-N-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-2-oxoacetamide
CID 163362078
1-(2-chloro-4-methylphenyl)-3-(ethylamino)pyrrolidin-2-one
CID 54973272
2-(1H-indol-3-yl)-2-oxo-N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]acetamide
CID 163362057
1-(2-chloro-4-methylphenyl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 29077056
(3R)-3-amino-1-(2-chloro-4-methylphenyl)pyrrolidin-2-one
CID 94237135
ethyl 4-[[2-(6-chloro-1H-indol-3-yl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 113208788
3-methyl-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 164634853
N-[1-(3,5-dimethylphenyl)-2-oxopyrrolidin-3-yl]-2,4-dimethylbenzamide
CID 71838984
(4-amino-3-chlorophenyl)-(6-methyl-1H-indol-3-yl)methanone
CID 82787189
3,5-dimethyl-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234364
2-(6-chloro-1H-indol-3-yl)-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 113208820
3-amino-N-[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-methylbutanamide
CID 120500650

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid (CID 175403278) is 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid is Cc1ccc(N2CCC(NC(=O)C(=O)c3c[nH]c4cc(C(=O)O)ccc34)C2=O)c(Cl)c1.
What is the InChIKey of 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid?
The InChIKey is ZAJUNGDURBSAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-11-2-5-18(15(23)8-11)26-7-6-16(21(26)29)25-20(28)19(27)14-10-24-17-9-12(22(30)31)3-4-13(14)17/h2-5,8-10,16,24H,6-7H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid?
3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid has a molecular weight of 439.86 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-chloro-4-methylphenyl)-2-oxopyrrolidin-3-yl]amino]-2-oxoacetyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 175403278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).