ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate

C36H32F2N4O6S — CID 90333603

About ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate

ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate (PubChem CID 90333603) has the molecular formula C36H32F2N4O6S and a molecular weight of 686.74 g/mol. Its IUPAC name is ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate
• PubChem CID: 90333603
• Molecular Formula: C36H32F2N4O6S
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.20
• IUPAC Name: ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)nc1-c1cc2c(F)cccc2[nH]1
• InChI: InChI=1S/C36H32F2N4O6S/c1-5-47-32(43)16-12-20-11-15-28(41-34(20)29-18-23-26(38)7-6-8-27(23)40-29)24-17-25-31(19-30(24)42(3)49(4,45)46)48-35(33(25)36(44)39-2)21-9-13-22(37)14-10-21/h6-11,13-15,17-19,40H,5,12,16H2,1-4H3,(H,39,44)
• InChIKey: KKAXLBOLYCMESR-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate?

The IUPAC name of ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate (CID 90333603) is ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate.

What is the SMILES notation for ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate?

The canonical SMILES for ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate is CCOC(=O)CCc1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)nc1-c1cc2c(F)cccc2[nH]1.

What is the InChIKey of ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate?

The InChIKey is KKAXLBOLYCMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N4O6S/c1-5-47-32(43)16-12-20-11-15-28(41-34(20)29-18-23-26(38)7-6-8-27(23)40-29)24-17-25-31(19-30(24)42(3)49(4,45)46)48-35(33(25)36(44)39-2)21-9-13-22(37)14-10-21/h6-11,13-15,17-19,40H,5,12,16H2,1-4H3,(H,39,44).

What are the key properties of ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate?

ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate has a molecular weight of 686.74 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(4-fluoro-1H-indol-2-yl)-6-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3-pyridinyl]propanoate is sourced from PubChem (CID 90333603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).