4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid

C23H15ClN4O2 — CID 71739432

IUPAC4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cc(-c3cccnc3)cn12
InChIInChI=1S/C23H15ClN4O2/c24-17-4-1-5-18(11-17)26-22-21-10-16(15-3-2-8-25-12-15)13-28(21)20-7-6-14(23(29)30)9-19(20)27-22/h1-13H,(H,26,27)(H,29,30)
InChIKeyWTSUHKWRQOGBNZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP5.64
Rot. Bonds4

About 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid

4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid (PubChem CID 71739432) has the molecular formula C23H15ClN4O2 and a molecular weight of 414.85 g/mol. Its IUPAC name is 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
PubChem CID71739432
Molecular FormulaC23H15ClN4O2
Molecular Weight414.85 g/mol
Exact Mass414.09
IUPAC Name4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cc(-c3cccnc3)cn12
InChIInChI=1S/C23H15ClN4O2/c24-17-4-1-5-18(11-17)26-22-21-10-16(15-3-2-8-25-12-15)13-28(21)20-7-6-14(23(29)30)9-19(20)27-22/h1-13H,(H,26,27)(H,29,30)
InChIKeyWTSUHKWRQOGBNZ-UHFFFAOYSA-N
XLogP5.64
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.85
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The IUPAC name of 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid (CID 71739432) is 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid.
What is the SMILES notation for 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The canonical SMILES for 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid is O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cc(-c3cccnc3)cn12.
What is the InChIKey of 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
The InChIKey is WTSUHKWRQOGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2/c24-17-4-1-5-18(11-17)26-22-21-10-16(15-3-2-8-25-12-15)13-28(21)20-7-6-14(23(29)30)9-19(20)27-22/h1-13H,(H,26,27)(H,29,30).
What are the key properties of 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid?
4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid has a molecular weight of 414.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid is sourced from PubChem (CID 71739432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).