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

C19H8Cl2N6O3 — CID 155268410

IUPAC5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C#N)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H8Cl2N6O3/c20-13-3-10(27-19(29)25-18(28)16(7-23)26-27)4-14(21)17(13)30-11-1-2-15-12(5-11)9(6-22)8-24-15/h1-5,8,24H,(H,25,28,29)
InChIKeyRPGIPJATTBRNNA-UHFFFAOYSA-N
MW439.22 g/mol
LogP3.24
Rot. Bonds3

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

5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile (PubChem CID 155268410) has the molecular formula C19H8Cl2N6O3 and a molecular weight of 439.22 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile
PubChem CID155268410
Molecular FormulaC19H8Cl2N6O3
Molecular Weight439.22 g/mol
Exact Mass438.00
IUPAC Name5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C#N)c4c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H8Cl2N6O3/c20-13-3-10(27-19(29)25-18(28)16(7-23)26-27)4-14(21)17(13)30-11-1-2-15-12(5-11)9(6-22)8-24-15/h1-5,8,24H,(H,25,28,29)
InChIKeyRPGIPJATTBRNNA-UHFFFAOYSA-N
XLogP3.24
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 53.24
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]-1H-indole-3-carbonitrile?
The IUPAC name of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile (CID 155268410) is 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile.
What is the SMILES notation for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile?
The canonical SMILES for 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc4[nH]cc(C#N)c4c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile?
The InChIKey is RPGIPJATTBRNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl2N6O3/c20-13-3-10(27-19(29)25-18(28)16(7-23)26-27)4-14(21)17(13)30-11-1-2-15-12(5-11)9(6-22)8-24-15/h1-5,8,24H,(H,25,28,29).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile?
5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carbonitrile has a molecular weight of 439.22 g/mol, XLogP of 3.24, 3 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]-1H-indole-3-carbonitrile is sourced from PubChem (CID 155268410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).