5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C31H30F2N4O4S — CID 87054989

About 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87054989) has the molecular formula C31H30F2N4O4S and a molecular weight of 592.67 g/mol. Its IUPAC name is 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87054989
• Molecular Formula: C31H30F2N4O4S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-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]3CCN(c4cc5c(F)cccc5n4C)C3)cc12
• InChI: InChI=1S/C31H30F2N4O4S/c1-34-31(38)29-23-14-21(19-12-13-37(17-19)28-15-22-24(33)6-5-7-25(22)35(28)2)26(36(3)42(4,39)40)16-27(23)41-30(29)18-8-10-20(32)11-9-18/h5-11,14-16,19H,12-13,17H2,1-4H3,(H,34,38)/t19-/m0/s1
• InChIKey: NJCZNBHMSQHVMZ-IBGZPJMESA-N
• XLogP: 5.62
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87054989) is 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-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]3CCN(c4cc5c(F)cccc5n4C)C3)cc12.

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

The InChIKey is NJCZNBHMSQHVMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30F2N4O4S/c1-34-31(38)29-23-14-21(19-12-13-37(17-19)28-15-22-24(33)6-5-7-25(22)35(28)2)26(36(3)42(4,39)40)16-27(23)41-30(29)18-8-10-20(32)11-9-18/h5-11,14-16,19H,12-13,17H2,1-4H3,(H,34,38)/t19-/m0/s1.

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

5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-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 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(4-fluoro-1-methylindol-2-yl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87054989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).