5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide

C24H16BrN5O2 — CID 2328276

IUPAC5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)o2)n(CCc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H16BrN5O2/c25-20-11-10-19(32-20)24(31)29-22-16(14-26)21-23(28-18-9-5-4-8-17(18)27-21)30(22)13-12-15-6-2-1-3-7-15/h1-11H,12-13H2,(H,29,31)
InChIKeyHQLGQAKKWXSXMO-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.31
Rot. Bonds5

About 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide

5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide (PubChem CID 2328276) has the molecular formula C24H16BrN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
PubChem CID2328276
Molecular FormulaC24H16BrN5O2
Molecular Weight486.33 g/mol
Exact Mass485.05
IUPAC Name5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc(Br)o2)n(CCc2ccccc2)c2nc3ccccc3nc12
InChIInChI=1S/C24H16BrN5O2/c25-20-11-10-19(32-20)24(31)29-22-16(14-26)21-23(28-18-9-5-4-8-17(18)27-21)30(22)13-12-15-6-2-1-3-7-15/h1-11H,12-13H2,(H,29,31)
InChIKeyHQLGQAKKWXSXMO-UHFFFAOYSA-N
XLogP5.31
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide (CID 2328276) is 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide is N#Cc1c(NC(=O)c2ccc(Br)o2)n(CCc2ccccc2)c2nc3ccccc3nc12.
What is the InChIKey of 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
The InChIKey is HQLGQAKKWXSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN5O2/c25-20-11-10-19(32-20)24(31)29-22-16(14-26)21-23(28-18-9-5-4-8-17(18)27-21)30(22)13-12-15-6-2-1-3-7-15/h1-11H,12-13H2,(H,29,31).
What are the key properties of 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide?
5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-cyano-1-(2-phenylethyl)pyrrolo[3,2-b]quinoxalin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2328276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).