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

C20H12Cl2N6O4 — CID 155268859

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H12Cl2N6O4/c1-24-18(29)12-8-25-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)28-20(31)26-19(30)16(7-23)27-28/h2-6,8,25H,1H3,(H,24,29)(H,26,30,31)
InChIKeyPKXHJTIXCLLWMZ-UHFFFAOYSA-N
MW471.26 g/mol
LogP2.73
Rot. Bonds4

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

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide (PubChem CID 155268859) has the molecular formula C20H12Cl2N6O4 and a molecular weight of 471.26 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-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-methyl-1H-indole-3-carboxamide
PubChem CID155268859
Molecular FormulaC20H12Cl2N6O4
Molecular Weight471.26 g/mol
Exact Mass470.03
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide
SMILESCNC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H12Cl2N6O4/c1-24-18(29)12-8-25-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)28-20(31)26-19(30)16(7-23)27-28/h2-6,8,25H,1H3,(H,24,29)(H,26,30,31)
InChIKeyPKXHJTIXCLLWMZ-UHFFFAOYSA-N
XLogP2.73
TPSA145.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.26
LogP ≤ 52.73
H-Bond Donors ≤ 53
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-methyl-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-methyl-1H-indole-3-carboxamide (CID 155268859) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-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-methyl-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-methyl-1H-indole-3-carboxamide is CNC(=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-methyl-1H-indole-3-carboxamide?
The InChIKey is PKXHJTIXCLLWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N6O4/c1-24-18(29)12-8-25-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)28-20(31)26-19(30)16(7-23)27-28/h2-6,8,25H,1H3,(H,24,29)(H,26,30,31).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-methyl-1H-indole-3-carboxamide has a molecular weight of 471.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 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-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 155268859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).