1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

C21H17F3IN5 — CID 146302025

IUPAC1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1F)NC2(C)C
InChIInChI=1S/C21H17F3IN5/c1-4-15-28-29-20-21(2,3)27-14-7-12(23)16(17(24)19(14)30(15)20)11-6-9(22)5-10-13(25)8-26-18(10)11/h5-8,26-27H,4H2,1-3H3
InChIKeyJDIBCIRKYFYCKT-UHFFFAOYSA-N
MW523.30 g/mol
LogP5.66
Rot. Bonds2

About 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline

1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 146302025) has the molecular formula C21H17F3IN5 and a molecular weight of 523.30 g/mol. Its IUPAC name is 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID146302025
Molecular FormulaC21H17F3IN5
Molecular Weight523.30 g/mol
Exact Mass523.05
IUPAC Name1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1F)NC2(C)C
InChIInChI=1S/C21H17F3IN5/c1-4-15-28-29-20-21(2,3)27-14-7-12(23)16(17(24)19(14)30(15)20)11-6-9(22)5-10-13(25)8-26-18(10)11/h5-8,26-27H,4H2,1-3H3
InChIKeyJDIBCIRKYFYCKT-UHFFFAOYSA-N
XLogP5.66
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.30
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 146302025) is 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is CCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1F)NC2(C)C.
What is the InChIKey of 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is JDIBCIRKYFYCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3IN5/c1-4-15-28-29-20-21(2,3)27-14-7-12(23)16(17(24)19(14)30(15)20)11-6-9(22)5-10-13(25)8-26-18(10)11/h5-8,26-27H,4H2,1-3H3.
What are the key properties of 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline?
1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 523.30 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,9-difluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-4,4-dimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 146302025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).