4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol

C26H26FN5O — CID 146302145

IUPAC4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
SMILESCc1c(-c2cccc3c(C#CC(C)(C)O)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C26H26FN5O/c1-14-21(18-9-7-8-17-16(13-28-22(17)18)10-11-25(3,4)33)19(27)12-20-23(14)32-15(2)30-31-24(32)26(5,6)29-20/h7-9,12-13,28-29,33H,1-6H3
InChIKeyBVOPULMOVZEKMM-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.95
Rot. Bonds1

About 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol

4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol (PubChem CID 146302145) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
PubChem CID146302145
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol
SMILESCc1c(-c2cccc3c(C#CC(C)(C)O)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2
InChIInChI=1S/C26H26FN5O/c1-14-21(18-9-7-8-17-16(13-28-22(17)18)10-11-25(3,4)33)19(27)12-20-23(14)32-15(2)30-31-24(32)26(5,6)29-20/h7-9,12-13,28-29,33H,1-6H3
InChIKeyBVOPULMOVZEKMM-UHFFFAOYSA-N
XLogP4.95
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol (CID 146302145) is 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol is Cc1c(-c2cccc3c(C#CC(C)(C)O)c[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.
What is the InChIKey of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is BVOPULMOVZEKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-14-21(18-9-7-8-17-16(13-28-22(17)18)10-11-25(3,4)33)19(27)12-20-23(14)32-15(2)30-31-24(32)26(5,6)29-20/h7-9,12-13,28-29,33H,1-6H3.
What are the key properties of 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol?
4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 443.53 g/mol, XLogP of 4.95, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl)-1H-indol-3-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 146302145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).