8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C21H18BrF2N5 — CID 146302079

IUPAC8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1c(-c2cc(F)cc3c(Br)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C21H18BrF2N5/c1-9-17(13-6-11(23)5-12-14(22)8-25-18(12)13)15(24)7-16-19(9)29-10(2)27-28-20(29)21(3,4)26-16/h5-8,25-26H,1-4H3
InChIKeyHOUKXCFUQGBSPR-UHFFFAOYSA-N
MW458.31 g/mol
LogP5.73
Rot. Bonds1

About 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302079) has the molecular formula C21H18BrF2N5 and a molecular weight of 458.31 g/mol. Its IUPAC name is 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302079
Molecular FormulaC21H18BrF2N5
Molecular Weight458.31 g/mol
Exact Mass457.07
IUPAC Name8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1c(-c2cc(F)cc3c(Br)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C21H18BrF2N5/c1-9-17(13-6-11(23)5-12-14(22)8-25-18(12)13)15(24)7-16-19(9)29-10(2)27-28-20(29)21(3,4)26-16/h5-8,25-26H,1-4H3
InChIKeyHOUKXCFUQGBSPR-UHFFFAOYSA-N
XLogP5.73
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302079) is 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1c(-c2cc(F)cc3c(Br)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.
What is the InChIKey of 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is HOUKXCFUQGBSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N5/c1-9-17(13-6-11(23)5-12-14(22)8-25-18(12)13)15(24)7-16-19(9)29-10(2)27-28-20(29)21(3,4)26-16/h5-8,25-26H,1-4H3.
What are the key properties of 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 458.31 g/mol, XLogP of 5.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-fluoro-1H-indol-7-yl)-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).