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

C27H17Cl2N5O7S — CID 155268323

IUPACmethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C27H17Cl2N5O7S/c1-14-3-6-17(7-4-14)42(38,39)33-13-19(26(36)40-2)18-11-16(5-8-23(18)33)41-24-20(28)9-15(10-21(24)29)34-27(37)31-25(35)22(12-30)32-34/h3-11,13H,1-2H3,(H,31,35,37)
InChIKeyVAWOBVNOWDVHFN-UHFFFAOYSA-N
MW626.43 g/mol
LogP4.18
Rot. Bonds6

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

methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate (PubChem CID 155268323) has the molecular formula C27H17Cl2N5O7S and a molecular weight of 626.43 g/mol. Its IUPAC name is methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate
PubChem CID155268323
Molecular FormulaC27H17Cl2N5O7S
Molecular Weight626.43 g/mol
Exact Mass625.02
IUPAC Namemethyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate
SMILESCOC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccc(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)cc12
InChIInChI=1S/C27H17Cl2N5O7S/c1-14-3-6-17(7-4-14)42(38,39)33-13-19(26(36)40-2)18-11-16(5-8-23(18)33)41-24-20(28)9-15(10-21(24)29)34-27(37)31-25(35)22(12-30)32-34/h3-11,13H,1-2H3,(H,31,35,37)
InChIKeyVAWOBVNOWDVHFN-UHFFFAOYSA-N
XLogP4.18
TPSA166.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-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]-1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The IUPAC name of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate (CID 155268323) is methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-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]-1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The canonical SMILES for methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate is COC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)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]-1-(4-methylphenyl)sulfonylindole-3-carboxylate?
The InChIKey is VAWOBVNOWDVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2N5O7S/c1-14-3-6-17(7-4-14)42(38,39)33-13-19(26(36)40-2)18-11-16(5-8-23(18)33)41-24-20(28)9-15(10-21(24)29)34-27(37)31-25(35)22(12-30)32-34/h3-11,13H,1-2H3,(H,31,35,37).
What are the key properties of methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate?
methyl 5-[2,6-dichloro-4-(6-cyano-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-1-(4-methylphenyl)sulfonylindole-3-carboxylate has a molecular weight of 626.43 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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]-1-(4-methylphenyl)sulfonylindole-3-carboxylate is sourced from PubChem (CID 155268323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).