5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H30F2N4O4S — CID 87056050

About 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87056050) has the molecular formula C31H30F2N4O4S and a molecular weight of 592.67 g/mol. Its IUPAC name is 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87056050
• Molecular Formula: C31H30F2N4O4S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-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([C@H]3CCCN(c4cc5cccc(F)c5[nH]4)C3)cc12
• InChI: InChI=1S/C31H30F2N4O4S/c1-34-31(38)28-23-15-22(20-7-5-13-37(17-20)27-14-19-6-4-8-24(33)29(19)35-27)25(36(2)42(3,39)40)16-26(23)41-30(28)18-9-11-21(32)12-10-18/h4,6,8-12,14-16,20,35H,5,7,13,17H2,1-3H3,(H,34,38)/t20-/m0/s1
• InChIKey: NBMXUKZCJIOEDW-FQEVSTJZSA-N
• XLogP: 6.00
• TPSA: 98.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87056050) is 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-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([C@H]3CCCN(c4cc5cccc(F)c5[nH]4)C3)cc12.

What is the InChIKey of 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is NBMXUKZCJIOEDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H30F2N4O4S/c1-34-31(38)28-23-15-22(20-7-5-13-37(17-20)27-14-19-6-4-8-24(33)29(19)35-27)25(36(2)42(3,39)40)16-26(23)41-30(28)18-9-11-21(32)12-10-18/h4,6,8-12,14-16,20,35H,5,7,13,17H2,1-3H3,(H,34,38)/t20-/m0/s1.

What are the key properties of 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(7-fluoro-1H-indol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87056050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).