7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile

C20H16BrN3O3S — CID 11619494

IUPAC7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile
SMILESCCC1c2ccc(C#N)n2-c2ccc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C20H16BrN3O3S/c1-2-17-18-10-4-14(12-22)23(18)19-9-3-13(21)11-20(19)24(17)28(26,27)16-7-5-15(25)6-8-16/h3-11,17,25H,2H2,1H3
InChIKeyOHFLVMJMQRWOTC-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.48
Rot. Bonds3

About 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile

7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile (PubChem CID 11619494) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile.

Molecular Properties

Compound Name7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile
PubChem CID11619494
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile
SMILESCCC1c2ccc(C#N)n2-c2ccc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C20H16BrN3O3S/c1-2-17-18-10-4-14(12-22)23(18)19-9-3-13(21)11-20(19)24(17)28(26,27)16-7-5-15(25)6-8-16/h3-11,17,25H,2H2,1H3
InChIKeyOHFLVMJMQRWOTC-UHFFFAOYSA-N
XLogP4.48
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile?
The IUPAC name of 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile (CID 11619494) is 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile.
What is the SMILES notation for 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile?
The canonical SMILES for 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile is CCC1c2ccc(C#N)n2-c2ccc(Br)cc2N1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile?
The InChIKey is OHFLVMJMQRWOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-2-17-18-10-4-14(12-22)23(18)19-9-3-13(21)11-20(19)24(17)28(26,27)16-7-5-15(25)6-8-16/h3-11,17,25H,2H2,1H3.
What are the key properties of 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile?
7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile has a molecular weight of 458.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-ethyl-5-(4-hydroxyphenyl)sulfonyl-4H-pyrrolo[1,2-a]quinoxaline-1-carbonitrile is sourced from PubChem (CID 11619494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).