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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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).