1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one

C27H26ClN7O5S — CID 139831613

About 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one

1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one (PubChem CID 139831613) has the molecular formula C27H26ClN7O5S and a molecular weight of 596.07 g/mol. Its IUPAC name is 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one
• PubChem CID: 139831613
• Molecular Formula: C27H26ClN7O5S
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.14
• IUPAC Name: 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1
• InChI: InChI=1S/C27H26ClN7O5S/c28-20-6-7-22-18(12-20)13-24(31-22)41(39,40)33-10-11-34(21(17-33)16-32-8-3-5-25(32)36)27(37)26-29-14-19(15-30-26)23-4-1-2-9-35(23)38/h1-2,4,6-7,9,12-15,21,31H,3,5,8,10-11,16-17H2
• InChIKey: SZGDICFFDNSZAO-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 146.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one (CID 139831613) is 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cccc[n+]2[O-])cn1.

What is the InChIKey of 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one?

The InChIKey is SZGDICFFDNSZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O5S/c28-20-6-7-22-18(12-20)13-24(31-22)41(39,40)33-10-11-34(21(17-33)16-32-8-3-5-25(32)36)27(37)26-29-14-19(15-30-26)23-4-1-2-9-35(23)38/h1-2,4,6-7,9,12-15,21,31H,3,5,8,10-11,16-17H2.

What are the key properties of 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one?

1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 596.07 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-2-yl)pyrimidine-2-carbonyl]piperazin-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139831613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).