3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid

C21H16F2N2O4 — CID 169031680

IUPAC3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C21H16F2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28)
InChIKeyFYUODOIKQRGIGZ-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.60
Rot. Bonds7

About 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid

3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 169031680) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID169031680
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C21H16F2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28)
InChIKeyFYUODOIKQRGIGZ-UHFFFAOYSA-N
XLogP3.60
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
CID 2948211
(1R)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
CID 70692307
ethyl (3'R,4'R,11S)-3'-cyano-4'-(4-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
CID 54597549
ethyl (3'R,4'R,11S)-3'-cyano-4'-(3-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
CID 54597551
ethyl (3'R,4'S,11S)-3'-cyano-4'-(2-fluorophenyl)-1'-methylspiro[indeno[1,2-b]quinoxaline-11,2'-pyrrolidine]-3'-carboxylate
CID 54597606
2-[3-[7,8-Difluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800297
2-[3-[8-Fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800300
2-[3-[7-Fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800315
3-[7-Fluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 169031678
3-[8-Fluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 169031698
3-[11-(2-Carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115252
3-[11-(2-Carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255

Frequently Asked Questions

What is the IUPAC name of 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 169031680) is 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=COCCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21.
What is the InChIKey of 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is FYUODOIKQRGIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c22-14-9-16-17(10-15(14)23)25-20-19(24-16)12-3-1-2-4-13(12)21(20,6-5-18(27)28)7-8-29-11-26/h1-4,9-11H,5-8H2,(H,27,28).
What are the key properties of 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 398.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7,8-difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 169031680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).