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

C23H18FN3O5 — CID 56965234

IUPAC5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H18FN3O5/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)28)21(23(29)30)26(19)12-14-11-15(27(31)32)6-7-18(14)24/h3-11H,2,12H2,1H3,(H,25,28)(H,29,30)
InChIKeySRVDXIHMBLZCQO-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.35
Rot. Bonds6

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

5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56965234) has the molecular formula C23H18FN3O5 and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56965234
Molecular FormulaC23H18FN3O5
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C23H18FN3O5/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)28)21(23(29)30)26(19)12-14-11-15(27(31)32)6-7-18(14)24/h3-11H,2,12H2,1H3,(H,25,28)(H,29,30)
InChIKeySRVDXIHMBLZCQO-UHFFFAOYSA-N
XLogP4.35
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.35
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
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-[(2-fluoro-5-nitro-phenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 58240909
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 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56965234) is 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is SRVDXIHMBLZCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-25-22(16)28)21(23(29)30)26(19)12-14-11-15(27(31)32)6-7-18(14)24/h3-11H,2,12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 435.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(2-fluoro-5-nitrophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56965234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).