5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide

C21H14Cl2N6O4 — CID 155268484

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
SMILESCN(C)C(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C21H14Cl2N6O4/c1-28(2)20(31)13-9-25-16-4-3-11(7-12(13)16)33-18-14(22)5-10(6-15(18)23)29-21(32)26-19(30)17(8-24)27-29/h3-7,9,25H,1-2H3,(H,26,30,32)
InChIKeyLOMGDOGYKQWTKA-UHFFFAOYSA-N
MW485.29 g/mol
LogP3.07
Rot. Bonds4

About 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide (PubChem CID 155268484) has the molecular formula C21H14Cl2N6O4 and a molecular weight of 485.29 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
PubChem CID155268484
Molecular FormulaC21H14Cl2N6O4
Molecular Weight485.29 g/mol
Exact Mass484.05
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
SMILESCN(C)C(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C21H14Cl2N6O4/c1-28(2)20(31)13-9-25-16-4-3-11(7-12(13)16)33-18-14(22)5-10(6-15(18)23)29-21(32)26-19(30)17(8-24)27-29/h3-7,9,25H,1-2H3,(H,26,30,32)
InChIKeyLOMGDOGYKQWTKA-UHFFFAOYSA-N
XLogP3.07
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The IUPAC name of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide (CID 155268484) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide is CN(C)C(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The InChIKey is LOMGDOGYKQWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O4/c1-28(2)20(31)13-9-25-16-4-3-11(7-12(13)16)33-18-14(22)5-10(6-15(18)23)29-21(32)26-19(30)17(8-24)27-29/h3-7,9,25H,1-2H3,(H,26,30,32).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide has a molecular weight of 485.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide is sourced from PubChem (CID 155268484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).