5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one

C30H36N4O5S — CID 67365062

About 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one

5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (PubChem CID 67365062) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.

Molecular Properties

• Compound Name: 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
• PubChem CID: 67365062
• Molecular Formula: C30H36N4O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.24
• IUPAC Name: 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one
• SMILES: COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c4ccn5C)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C30H36N4O5S/c1-29(2)18-22-20(10-11-24(38-6)26(22)39-29)27-30(3,4)28(35)34(31-27)19-12-16-33(17-13-19)40(36,37)25-9-7-8-23-21(25)14-15-32(23)5/h7-11,14-15,19H,12-13,16-18H2,1-6H3
• InChIKey: JYSKVWFINLWNKJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 93.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?

The IUPAC name of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one (CID 67365062) is 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one.

What is the SMILES notation for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?

The canonical SMILES for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5c4ccn5C)CC3)C(=O)C2(C)C)c2c1OC(C)(C)C2.

What is the InChIKey of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?

The InChIKey is JYSKVWFINLWNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5S/c1-29(2)18-22-20(10-11-24(38-6)26(22)39-29)27-30(3,4)28(35)34(31-27)19-12-16-33(17-13-19)40(36,37)25-9-7-8-23-21(25)14-15-32(23)5/h7-11,14-15,19H,12-13,16-18H2,1-6H3.

What are the key properties of 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one?

5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one has a molecular weight of 564.71 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-[1-(1-methylindol-4-yl)sulfonylpiperidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 67365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).