5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C36H34N6O6S — CID 121325295

IUPAC5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5c(C#N)cccc5n4CCOC)c(=O)n(C)n3)cc12
InChIInChI=1S/C36H34N6O6S/c1-21-10-12-22(13-11-21)34-33(35(43)38-2)27-16-25(30(19-32(27)48-34)41(4)49(6,45)46)28-17-26(36(44)40(3)39-28)31-18-24-23(20-37)8-7-9-29(24)42(31)14-15-47-5/h7-13,16-19H,14-15H2,1-6H3,(H,38,43)
InChIKeyXFVKEWJDLLUHFK-UHFFFAOYSA-N
MW678.77 g/mol
LogP5.06
Rot. Bonds9

About 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 121325295) has the molecular formula C36H34N6O6S and a molecular weight of 678.77 g/mol. Its IUPAC name is 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
PubChem CID121325295
Molecular FormulaC36H34N6O6S
Molecular Weight678.77 g/mol
Exact Mass678.23
IUPAC Name5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5c(C#N)cccc5n4CCOC)c(=O)n(C)n3)cc12
InChIInChI=1S/C36H34N6O6S/c1-21-10-12-22(13-11-21)34-33(35(43)38-2)27-16-25(30(19-32(27)48-34)41(4)49(6,45)46)28-17-26(36(44)40(3)39-28)31-18-24-23(20-37)8-7-9-29(24)42(31)14-15-47-5/h7-13,16-19H,14-15H2,1-6H3,(H,38,43)
InChIKeyXFVKEWJDLLUHFK-UHFFFAOYSA-N
XLogP5.06
TPSA152.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 121325295) is 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5c(C#N)cccc5n4CCOC)c(=O)n(C)n3)cc12.
What is the InChIKey of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
The InChIKey is XFVKEWJDLLUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O6S/c1-21-10-12-22(13-11-21)34-33(35(43)38-2)27-16-25(30(19-32(27)48-34)41(4)49(6,45)46)28-17-26(36(44)40(3)39-28)31-18-24-23(20-37)8-7-9-29(24)42(31)14-15-47-5/h7-13,16-19H,14-15H2,1-6H3,(H,38,43).
What are the key properties of 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?
5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 678.77 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-cyano-1-(2-methoxyethyl)indol-2-yl]-1-methyl-6-oxopyridazin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121325295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).