3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid

C21H16F2N2O4 — CID 170115252

IUPAC3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C21H16F2N2O4/c22-13-9-15-16(10-14(13)23)25-20-19(24-15)11-3-1-2-4-12(11)21(20,7-5-17(26)27)8-6-18(28)29/h1-4,9-10H,5-8H2,(H,26,27)(H,28,29)
InChIKeyOREKMHRDQAJVMM-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.90
Rot. Bonds6

About 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid

3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 170115252) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID170115252
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21
InChIInChI=1S/C21H16F2N2O4/c22-13-9-15-16(10-14(13)23)25-20-19(24-15)11-3-1-2-4-12(11)21(20,7-5-17(26)27)8-6-18(28)29/h1-4,9-10H,5-8H2,(H,26,27)(H,28,29)
InChIKeyOREKMHRDQAJVMM-UHFFFAOYSA-N
XLogP3.90
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

11,11-dimethyl-3,4-dihydro-1,4-methanophenazine-1(2H)-carboxylic acid
CID 3159343
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
5-[3-(4-Fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 67981675
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-[7,8-Difluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 169031680
3-[8-Fluoro-11-(2-formyloxyethyl)indeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 169031698
3-[11-(2-Carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255
3-[11-(2-Carboxyethyl)-7-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115256

Frequently Asked Questions

What is the IUPAC name of 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 170115252) is 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(F)c(F)cc3nc21.
What is the InChIKey of 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is OREKMHRDQAJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c22-13-9-15-16(10-14(13)23)25-20-19(24-15)11-3-1-2-4-12(11)21(20,7-5-17(26)27)8-6-18(28)29/h1-4,9-10H,5-8H2,(H,26,27)(H,28,29).
What are the key properties of 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 398.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2-carboxyethyl)-7,8-difluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 170115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).