5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C32H28N4O5S — CID 126486505

About 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 126486505) has the molecular formula C32H28N4O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 126486505
• Molecular Formula: C32H28N4O5S
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.18
• IUPAC Name: 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(-c4cc5ccccc5[nH]4)c(O)cn3)cc12
• InChI: InChI=1S/C32H28N4O5S/c1-18-9-11-19(12-10-18)31-30(32(38)33-2)23-14-21(27(16-29(23)41-31)36(3)42(4,39)40)25-15-22(28(37)17-34-25)26-13-20-7-5-6-8-24(20)35-26/h5-17,35,37H,1-4H3,(H,33,38)
• InChIKey: AGAPLTMAYCELDQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 128.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 126486505) is 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-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(-c4cc5ccccc5[nH]4)c(O)cn3)cc12.

What is the InChIKey of 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is AGAPLTMAYCELDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5S/c1-18-9-11-19(12-10-18)31-30(32(38)33-2)23-14-21(27(16-29(23)41-31)36(3)42(4,39)40)25-15-22(28(37)17-34-25)26-13-20-7-5-6-8-24(20)35-26/h5-17,35,37H,1-4H3,(H,33,38).

What are the key properties of 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-hydroxy-4-(1H-indol-2-yl)-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126486505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).