[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

C30H31N7O7S2 — CID 139831640

About [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone

[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (PubChem CID 139831640) has the molecular formula C30H31N7O7S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• PubChem CID: 139831640
• Molecular Formula: C30H31N7O7S2
• Molecular Weight: 665.75 g/mol
• Exact Mass: 665.17
• IUPAC Name: [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone
• SMILES: C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CCS(=O)(=O)N4CCOCC4)C3)cc2c1
• InChI: InChI=1S/C30H31N7O7S2/c1-2-22-6-7-26-23(17-22)18-28(33-26)46(42,43)35-10-11-36(25(21-35)8-16-45(40,41)34-12-14-44-15-13-34)30(38)29-31-19-24(20-32-29)27-5-3-4-9-37(27)39/h1,3-7,9,17-20,25,33H,8,10-16,21H2
• InChIKey: FUTUIBYMPYQJOU-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 172.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.75
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The IUPAC name of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone (CID 139831640) is [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone.

What is the SMILES notation for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The canonical SMILES for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4ncc(-c5cccc[n+]5[O-])cn4)C(CCS(=O)(=O)N4CCOCC4)C3)cc2c1.

What is the InChIKey of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

The InChIKey is FUTUIBYMPYQJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O7S2/c1-2-22-6-7-26-23(17-22)18-28(33-26)46(42,43)35-10-11-36(25(21-35)8-16-45(40,41)34-12-14-44-15-13-34)30(38)29-31-19-24(20-32-29)27-5-3-4-9-37(27)39/h1,3-7,9,17-20,25,33H,8,10-16,21H2.

What are the key properties of [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone?

[4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone has a molecular weight of 665.75 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-ethynyl-1H-indol-2-yl)sulfonyl]-2-(2-morpholin-4-ylsulfonylethyl)piperazin-1-yl]-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidin-2-yl]methanone is sourced from PubChem (CID 139831640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).