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

C21H13Cl2N5O4 — CID 158721057

IUPACmethyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)OC)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N5O4/c1-10-18(8-24)27-28(21(30)26-10)11-5-15(22)19(16(23)6-11)32-12-3-4-17-13(7-12)14(9-25-17)20(29)31-2/h3-7,9,25H,1H2,2H3,(H,26,30)
InChIKeyBBBFPNYXADCARM-UHFFFAOYSA-N
MW470.27 g/mol
LogP4.98
Rot. Bonds4

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

methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate (PubChem CID 158721057) has the molecular formula C21H13Cl2N5O4 and a molecular weight of 470.27 g/mol. Its IUPAC name is methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
PubChem CID158721057
Molecular FormulaC21H13Cl2N5O4
Molecular Weight470.27 g/mol
Exact Mass469.03
IUPAC Namemethyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)OC)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C21H13Cl2N5O4/c1-10-18(8-24)27-28(21(30)26-10)11-5-15(22)19(16(23)6-11)32-12-3-4-17-13(7-12)14(9-25-17)20(29)31-2/h3-7,9,25H,1H2,2H3,(H,26,30)
InChIKeyBBBFPNYXADCARM-UHFFFAOYSA-N
XLogP4.98
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.27
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate (CID 158721057) is methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-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-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)OC)c4c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
The InChIKey is BBBFPNYXADCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O4/c1-10-18(8-24)27-28(21(30)26-10)11-5-15(22)19(16(23)6-11)32-12-3-4-17-13(7-12)14(9-25-17)20(29)31-2/h3-7,9,25H,1H2,2H3,(H,26,30).
What are the key properties of methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate?
methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate has a molecular weight of 470.27 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-1H-indole-3-carboxylate is sourced from PubChem (CID 158721057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).