2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H28FN4O5S+ — CID 123716907

About 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123716907) has the molecular formula C32H28FN4O5S+ and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123716907
• Molecular Formula: C32H28FN4O5S+
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.18
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(OC)cc(-c4cc5ccc[nH+]c5[nH]4)c3)cc12
• InChI: InChI=1S/C32H27FN4O5S/c1-34-32(38)29-25-16-24(20-12-21(14-23(13-20)41-3)26-15-19-6-5-11-35-31(19)36-26)27(37(2)43(4,39)40)17-28(25)42-30(29)18-7-9-22(33)10-8-18/h5-17H,1-4H3,(H,34,38)(H,35,36)/p+1
• InChIKey: NUAFGHMHHKRDIU-UHFFFAOYSA-O
• XLogP: 5.63
• TPSA: 118.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123716907) is 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(OC)cc(-c4cc5ccc[nH+]c5[nH]4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is NUAFGHMHHKRDIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H27FN4O5S/c1-34-32(38)29-25-16-24(20-12-21(14-23(13-20)41-3)26-15-19-6-5-11-35-31(19)36-26)27(37(2)43(4,39)40)17-28(25)42-30(29)18-7-9-22(33)10-8-18/h5-17H,1-4H3,(H,34,38)(H,35,36)/p+1.

What are the key properties of 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-methoxy-5-(1H-pyrrolo[2,3-b]pyridin-7-ium-2-yl)phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123716907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).