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

C22H16Cl2N6O4 — CID 155276802

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C22H16Cl2N6O4/c1-10(2)27-20(31)14-9-26-17-4-3-12(7-13(14)17)34-19-15(23)5-11(6-16(19)24)30-22(33)28-21(32)18(8-25)29-30/h3-7,9-10,26H,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyTZXFGUSNMNPYNL-UHFFFAOYSA-N
MW499.31 g/mol
LogP3.51
Rot. Bonds5

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

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide (PubChem CID 155276802) has the molecular formula C22H16Cl2N6O4 and a molecular weight of 499.31 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-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-propan-2-yl-1H-indole-3-carboxamide
PubChem CID155276802
Molecular FormulaC22H16Cl2N6O4
Molecular Weight499.31 g/mol
Exact Mass498.06
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide
SMILESCC(C)NC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C22H16Cl2N6O4/c1-10(2)27-20(31)14-9-26-17-4-3-12(7-13(14)17)34-19-15(23)5-11(6-16(19)24)30-22(33)28-21(32)18(8-25)29-30/h3-7,9-10,26H,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyTZXFGUSNMNPYNL-UHFFFAOYSA-N
XLogP3.51
TPSA145.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 53.51
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-propan-2-yl-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-propan-2-yl-1H-indole-3-carboxamide (CID 155276802) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1H-indole-3-carboxamide is CC(C)NC(=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-propan-2-yl-1H-indole-3-carboxamide?
The InChIKey is TZXFGUSNMNPYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O4/c1-10(2)27-20(31)14-9-26-17-4-3-12(7-13(14)17)34-19-15(23)5-11(6-16(19)24)30-22(33)28-21(32)18(8-25)29-30/h3-7,9-10,26H,1-2H3,(H,27,31)(H,28,32,33).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-propan-2-yl-1H-indole-3-carboxamide has a molecular weight of 499.31 g/mol, XLogP of 3.51, 5 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-propan-2-yl-1H-indole-3-carboxamide is sourced from PubChem (CID 155276802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).