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

C22H16Cl2N6O3 — CID 160602373

IUPAC5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N(C)C)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H16Cl2N6O3/c1-11-19(9-25)28-30(22(32)27-11)12-6-16(23)20(17(24)7-12)33-13-4-5-18-14(8-13)15(10-26-18)21(31)29(2)3/h4-8,10,26H,1H2,2-3H3,(H,27,32)
InChIKeyMNDCYQOULIZNJZ-UHFFFAOYSA-N
MW483.32 g/mol
LogP4.89
Rot. Bonds4

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

5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide (PubChem CID 160602373) has the molecular formula C22H16Cl2N6O3 and a molecular weight of 483.32 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
PubChem CID160602373
Molecular FormulaC22H16Cl2N6O3
Molecular Weight483.32 g/mol
Exact Mass482.07
IUPAC Name5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N(C)C)c4c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C22H16Cl2N6O3/c1-11-19(9-25)28-30(22(32)27-11)12-6-16(23)20(17(24)7-12)33-13-4-5-18-14(8-13)15(10-26-18)21(31)29(2)3/h4-8,10,26H,1H2,2-3H3,(H,27,32)
InChIKeyMNDCYQOULIZNJZ-UHFFFAOYSA-N
XLogP4.89
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The IUPAC name of 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide (CID 160602373) is 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The canonical SMILES for 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc4[nH]cc(C(=O)N(C)C)c4c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
The InChIKey is MNDCYQOULIZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N6O3/c1-11-19(9-25)28-30(22(32)27-11)12-6-16(23)20(17(24)7-12)33-13-4-5-18-14(8-13)15(10-26-18)21(31)29(2)3/h4-8,10,26H,1H2,2-3H3,(H,27,32).
What are the key properties of 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide?
5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide has a molecular weight of 483.32 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-N,N-dimethyl-1H-indole-3-carboxamide is sourced from PubChem (CID 160602373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).