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

C21H17FN2O4 — CID 170115255

IUPAC3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3ccc(F)cc3nc21
InChIInChI=1S/C21H17FN2O4/c22-12-5-6-15-16(11-12)24-20-19(23-15)13-3-1-2-4-14(13)21(20,9-7-17(25)26)10-8-18(27)28/h1-6,11H,7-10H2,(H,25,26)(H,27,28)
InChIKeyJHSHZAWYSQAEPK-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.77
Rot. Bonds6

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

3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 170115255) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID170115255
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3ccc(F)cc3nc21
InChIInChI=1S/C21H17FN2O4/c22-12-5-6-15-16(11-12)24-20-19(23-15)13-3-1-2-4-14(13)21(20,9-7-17(25)26)10-8-18(27)28/h1-6,11H,7-10H2,(H,25,26)(H,27,28)
InChIKeyJHSHZAWYSQAEPK-UHFFFAOYSA-N
XLogP3.77
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[11-(2-carboxyethyl)indeno[1,2-b]quinolin-11-yl]propanoic acid
CID 1248929
7-fluoroindeno[1,2-b]quinoxalin-11-one
CID 122192565
6-fluoro-2,3-diphenylquinoxaline
CID 3700648
3-[9-(2-carboxyethyl)-2,7-dinaphthalen-1-ylfluoren-9-yl]propanoic acid
CID 155712883
ethyl 3-[11-[[11-(3-ethoxy-2-methyl-3-oxopropyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoate
CID 163874097
methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
CID 167025801
5-fluorocyclobuta[b]quinoxaline-1,2-diol
CID 135502848
3-[9-(3-amino-3-oxopropyl)fluoren-9-yl]propanamide
CID 156840120
ethyl (1R,2S,3S)-3-benzoylspiro[cyclopropane-2,11'-indeno[1,2-b]quinoxaline]-1-carboxylate
CID 162403703
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
[9-[3-[9-(hydroxymethyl)fluoren-9-yl]propyl]fluoren-9-yl]methanol
CID 118321624

Frequently Asked Questions

What is the IUPAC name of 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 170115255) is 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3ccc(F)cc3nc21.
What is the InChIKey of 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is JHSHZAWYSQAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c22-12-5-6-15-16(11-12)24-20-19(23-15)13-3-1-2-4-14(13)21(20,9-7-17(25)26)10-8-18(27)28/h1-6,11H,7-10H2,(H,25,26)(H,27,28).
What are the key properties of 3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 380.38 g/mol, XLogP of 3.77, 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)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 170115255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).