7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C26H26ClN5O3 — CID 46910388

IUPAC7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Cl)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C26H26ClN5O3/c1-14-10-21-19(28-24(33)23-30-29-22(32(21)23)15-6-8-35-9-7-15)12-17(14)25(34)31-13-26(2,3)18-11-16(27)4-5-20(18)31/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,28,33)
InChIKeyNVTDZCLDIXXNOY-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.36
Rot. Bonds2

About 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 46910388) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID46910388
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESCc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Cl)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12
InChIInChI=1S/C26H26ClN5O3/c1-14-10-21-19(28-24(33)23-30-29-22(32(21)23)15-6-8-35-9-7-15)12-17(14)25(34)31-13-26(2,3)18-11-16(27)4-5-20(18)31/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,28,33)
InChIKeyNVTDZCLDIXXNOY-UHFFFAOYSA-N
XLogP4.36
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 46910388) is 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is Cc1cc2c(cc1C(=O)N1CC(C)(C)c3cc(Cl)ccc31)[nH]c(=O)c1nnc(C3CCOCC3)n12.
What is the InChIKey of 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is NVTDZCLDIXXNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-14-10-21-19(28-24(33)23-30-29-22(32(21)23)15-6-8-35-9-7-15)12-17(14)25(34)31-13-26(2,3)18-11-16(27)4-5-20(18)31/h4-5,10-12,15H,6-9,13H2,1-3H3,(H,28,33).
What are the key properties of 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 491.98 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-3,3-dimethyl-2H-indole-1-carbonyl)-8-methyl-1-(oxan-4-yl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 46910388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).