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

C22H16FN3O5 — CID 58240909

IUPAC1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H16FN3O5/c1-12-4-7-18-16(9-12)19(15-3-2-8-24-21(15)27)20(22(28)29)25(18)11-13-10-14(26(30)31)5-6-17(13)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
InChIKeyWXEHEFYPWDXNCT-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.10
Rot. Bonds5

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

1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58240909) has the molecular formula C22H16FN3O5 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID58240909
Molecular FormulaC22H16FN3O5
Molecular Weight421.38 g/mol
Exact Mass421.11
IUPAC Name1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C22H16FN3O5/c1-12-4-7-18-16(9-12)19(15-3-2-8-24-21(15)27)20(22(28)29)25(18)11-13-10-14(26(30)31)5-6-17(13)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29)
InChIKeyWXEHEFYPWDXNCT-UHFFFAOYSA-N
XLogP4.10
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
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
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
N-(dimethylsulfamoyl)-1-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 58132616
1-Methyl-3-({methyl[4-(propan-2-YL)phenyl]carbamoyl}methyl)-1H-indole-2-carboxylic acid
CID 3423834
4-{[5-(3,3-Dimethyl-butyrylamino)-1-(2-fluoro-benzyl)-1H-indole-2-carbonyl]-amino}-benzoic acid
CID 22144657
3-[(2,5-difluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid
CID 25173385
5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226194
1-[(2,5-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 25226554
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
(S)-4'-((5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid
CID 50919249

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 58240909) is 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is WXEHEFYPWDXNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5/c1-12-4-7-18-16(9-12)19(15-3-2-8-24-21(15)27)20(22(28)29)25(18)11-13-10-14(26(30)31)5-6-17(13)23/h2-10H,11H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 421.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-nitrophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).