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

C20H11Cl2N5O5 — CID 155268400

IUPACmethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H11Cl2N5O5/c1-31-19(29)12-8-24-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)27-20(30)25-18(28)16(7-23)26-27/h2-6,8,24H,1H3,(H,25,28,30)
InChIKeyDNTHKJLKVVBSCK-UHFFFAOYSA-N
MW472.24 g/mol
LogP3.16
Rot. Bonds4

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

methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate (PubChem CID 155268400) has the molecular formula C20H11Cl2N5O5 and a molecular weight of 472.24 g/mol. Its IUPAC name is methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
PubChem CID155268400
Molecular FormulaC20H11Cl2N5O5
Molecular Weight472.24 g/mol
Exact Mass471.01
IUPAC Namemethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C20H11Cl2N5O5/c1-31-19(29)12-8-24-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)27-20(30)25-18(28)16(7-23)26-27/h2-6,8,24H,1H3,(H,25,28,30)
InChIKeyDNTHKJLKVVBSCK-UHFFFAOYSA-N
XLogP3.16
TPSA142.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate (CID 155268400) is methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12.
What is the InChIKey of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The InChIKey is DNTHKJLKVVBSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2N5O5/c1-31-19(29)12-8-24-15-3-2-10(6-11(12)15)32-17-13(21)4-9(5-14(17)22)27-20(30)25-18(28)16(7-23)26-27/h2-6,8,24H,1H3,(H,25,28,30).
What are the key properties of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate has a molecular weight of 472.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate is sourced from PubChem (CID 155268400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).