2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone

C28H24N4O4S — CID 135476949

IUPAC2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
SMILESCOc1ccc2c(c1)c(C(=O)CSc1nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n1)c(C)n2C
InChIInChI=1S/C28H24N4O4S/c1-16-25(22-14-21(36-3)12-13-23(22)32(16)2)24(35)15-37-28-29-26(17-4-8-19(33)9-5-17)27(30-31-28)18-6-10-20(34)11-7-18/h4-14,33-34H,15H2,1-3H3
InChIKeyKSYXEFNOICBRGQ-UHFFFAOYSA-N
MW512.59 g/mol
LogP5.40
Rot. Bonds7

About 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone

2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone (PubChem CID 135476949) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
PubChem CID135476949
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC Name2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone
SMILESCOc1ccc2c(c1)c(C(=O)CSc1nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n1)c(C)n2C
InChIInChI=1S/C28H24N4O4S/c1-16-25(22-14-21(36-3)12-13-23(22)32(16)2)24(35)15-37-28-29-26(17-4-8-19(33)9-5-17)27(30-31-28)18-6-10-20(34)11-7-18/h4-14,33-34H,15H2,1-3H3
InChIKeyKSYXEFNOICBRGQ-UHFFFAOYSA-N
XLogP5.40
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone?
The IUPAC name of 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone (CID 135476949) is 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone?
The canonical SMILES for 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone is COc1ccc2c(c1)c(C(=O)CSc1nnc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n1)c(C)n2C.
What is the InChIKey of 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone?
The InChIKey is KSYXEFNOICBRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-16-25(22-14-21(36-3)12-13-23(22)32(16)2)24(35)15-37-28-29-26(17-4-8-19(33)9-5-17)27(30-31-28)18-6-10-20(34)11-7-18/h4-14,33-34H,15H2,1-3H3.
What are the key properties of 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone?
2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone has a molecular weight of 512.59 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-hydroxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(5-methoxy-1,2-dimethylindol-3-yl)ethanone is sourced from PubChem (CID 135476949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).