1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid

C25H20ClN3O5 — CID 57386189

IUPAC1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C(=O)O)cc23)ccn1
InChIInChI=1S/C25H20ClN3O5/c1-14-22(23(30)24(31)28-18-9-10-27-21(12-18)34-2)19-11-16(25(32)33)5-8-20(19)29(14)13-15-3-6-17(26)7-4-15/h3-12H,13H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyFTGIZBFEKFYKPB-UHFFFAOYSA-N
MW477.90 g/mol
LogP4.57
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid

1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid (PubChem CID 57386189) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid
PubChem CID57386189
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid
SMILESCOc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C(=O)O)cc23)ccn1
InChIInChI=1S/C25H20ClN3O5/c1-14-22(23(30)24(31)28-18-9-10-27-21(12-18)34-2)19-11-16(25(32)33)5-8-20(19)29(14)13-15-3-6-17(26)7-4-15/h3-12H,13H2,1-2H3,(H,32,33)(H,27,28,31)
InChIKeyFTGIZBFEKFYKPB-UHFFFAOYSA-N
XLogP4.57
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid with MolForge

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 57405859
2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)indol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 118177589
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144704
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 57387695
2-[1-[(4-chloro-2-fluorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 53482570
[1-[(4-chlorophenyl)methyl]-4-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2,3-dimethylindol-5-yl] acetate
CID 151667750
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide;2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-2-oxo-N-phenylacetamide
CID 161243659
2-[1-[(4-chlorophenyl)methyl]-4-cyclopenta-1,3,4-trien-1-yl-2,5-dimethylpyrrol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 123511601
2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 53482691
2-[5-chloro-1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-N-(3-chlorophenyl)-2-oxoacetamide
CID 53307127
2-[6-hydroxy-2,5-dimethyl-1-(pyridin-3-ylmethyl)indol-3-yl]-N-(2-methoxy-4-pyridinyl)-2-oxoacetamide
CID 163954116
2-[2-chloro-1-[(4-chlorophenyl)methyl]-5-methylindol-3-yl]-N-(2-chloro-4-pyridinyl)-2-oxoacetamide
CID 53307201

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid (CID 57386189) is 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid is COc1cc(NC(=O)C(=O)c2c(C)n(Cc3ccc(Cl)cc3)c3ccc(C(=O)O)cc23)ccn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid?
The InChIKey is FTGIZBFEKFYKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c1-14-22(23(30)24(31)28-18-9-10-27-21(12-18)34-2)19-11-16(25(32)33)5-8-20(19)29(14)13-15-3-6-17(26)7-4-15/h3-12H,13H2,1-2H3,(H,32,33)(H,27,28,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid has a molecular weight of 477.90 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[2-[(2-methoxy-4-pyridinyl)amino]-2-oxoacetyl]-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 57386189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).