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

C21H16Cl2N2O4 — CID 163814623

IUPAC3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21
InChIInChI=1S/C21H16Cl2N2O4/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)
InChIKeyNQFJXTDPLUEYEY-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.93
Rot. Bonds6

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

3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (PubChem CID 163814623) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
PubChem CID163814623
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21
InChIInChI=1S/C21H16Cl2N2O4/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)
InChIKeyNQFJXTDPLUEYEY-UHFFFAOYSA-N
XLogP4.93
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The IUPAC name of 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid (CID 163814623) is 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid.
What is the SMILES notation for 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The canonical SMILES for 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2nc3cc(Cl)c(Cl)cc3nc21.
What is the InChIKey of 3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
The InChIKey is NQFJXTDPLUEYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/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-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid?
3-[11-(2-carboxyethyl)-7,8-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid has a molecular weight of 431.28 g/mol, XLogP of 4.93, 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-dichloroindeno[1,2-b]quinoxalin-11-yl]propanoic acid is sourced from PubChem (CID 163814623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).