1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C21H14ClF2N3O3 — CID 72723787

IUPAC1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cnc3Cl)c2cc1F
InChIInChI=1S/C21H14ClF2N3O3/c1-10-5-14-16(7-15(10)24)27(9-11-6-12(23)8-26-19(11)22)18(21(29)30)17(14)13-3-2-4-25-20(13)28/h2-8H,9H2,1H3,(H,25,28)(H,29,30)
InChIKeyZYSBRILZRARYNA-UHFFFAOYSA-N
MW429.81 g/mol
LogP4.38
Rot. Bonds4

About 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723787) has the molecular formula C21H14ClF2N3O3 and a molecular weight of 429.81 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID72723787
Molecular FormulaC21H14ClF2N3O3
Molecular Weight429.81 g/mol
Exact Mass429.07
IUPAC Name1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cnc3Cl)c2cc1F
InChIInChI=1S/C21H14ClF2N3O3/c1-10-5-14-16(7-15(10)24)27(9-11-6-12(23)8-26-19(11)22)18(21(29)30)17(14)13-3-2-4-25-20(13)28/h2-8H,9H2,1H3,(H,25,28)(H,29,30)
InChIKeyZYSBRILZRARYNA-UHFFFAOYSA-N
XLogP4.38
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-Ethyl-1-(2-Fluoro-5-Nitrobenzyl)-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 56965234
1-[(2-Chloroquinolin-3-Yl)methyl]-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 25226377
1-[(2-Aminopyridin-4-Yl)methyl]-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-5-(Trifluoromethyl)-1h-Indole-2-Carboxylic Acid
CID 53346500
1-[(2-Aminopyridin-4-Yl)methyl]-5-Chloro-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 53483932
1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
2-[6-chloro-5-fluoro-2-(4-methylpyridine-2-carbonyl)-1H-indol-3-yl]acetic acid
CID 18542237
3-[(2,5-difluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid
CID 25173385
1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
1-[(2-amino-4-pyridyl)methyl]-5-ethynyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226740
1-[(2-chloro-6,7-difluoro-3-quinolyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25227115
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 56658429

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723787) is 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cnc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is ZYSBRILZRARYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O3/c1-10-5-14-16(7-15(10)24)27(9-11-6-12(23)8-26-19(11)22)18(21(29)30)17(14)13-3-2-4-25-20(13)28/h2-8H,9H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 429.81 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluoro-3-pyridinyl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).