2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C36H30FN5O4S — CID 123821459

About 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123821459) has the molecular formula C36H30FN5O4S and a molecular weight of 647.73 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123821459
• Molecular Formula: C36H30FN5O4S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-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(-c3cccc(-c4[nH]c5ccccc5c4Cn4ccnc4)c3)cc12
• InChI: InChI=1S/C36H30FN5O4S/c1-38-36(43)33-28-18-27(31(41(2)47(3,44)45)19-32(28)46-35(33)22-11-13-25(37)14-12-22)23-7-6-8-24(17-23)34-29(20-42-16-15-39-21-42)26-9-4-5-10-30(26)40-34/h4-19,21,40H,20H2,1-3H3,(H,38,43)
• InChIKey: IXUZLDIELPIUIT-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 113.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123821459) is 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-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(-c3cccc(-c4[nH]c5ccccc5c4Cn4ccnc4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is IXUZLDIELPIUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN5O4S/c1-38-36(43)33-28-18-27(31(41(2)47(3,44)45)19-32(28)46-35(33)22-11-13-25(37)14-12-22)23-7-6-8-24(17-23)34-29(20-42-16-15-39-21-42)26-9-4-5-10-30(26)40-34/h4-19,21,40H,20H2,1-3H3,(H,38,43).

What are the key properties of 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 647.73 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123821459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).