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

C28H28ClN7O5S — CID 139831605

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

1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 139831605) has the molecular formula C28H28ClN7O5S and a molecular weight of 610.10 g/mol. Its IUPAC name is 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 139831605
• Molecular Formula: C28H28ClN7O5S
• Molecular Weight: 610.10 g/mol
• Exact Mass: 609.16
• IUPAC Name: 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1
• InChI: InChI=1S/C28H28ClN7O5S/c29-22-3-4-24-20(14-22)15-25(32-24)42(40,41)35-12-13-36(23(18-35)7-9-33-8-1-2-26(33)37)28(38)27-30-16-21(17-31-27)19-5-10-34(39)11-6-19/h3-6,10-11,14-17,23,32H,1-2,7-9,12-13,18H2
• InChIKey: SKCLBGSMTGVPPL-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 146.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.10
LogP ≤ 5	2.44
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-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one (CID 139831605) is 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCC1CN(S(=O)(=O)c2cc3cc(Cl)ccc3[nH]2)CCN1C(=O)c1ncc(-c2cc[n+]([O-])cc2)cn1.

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

The InChIKey is SKCLBGSMTGVPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN7O5S/c29-22-3-4-24-20(14-22)15-25(32-24)42(40,41)35-12-13-36(23(18-35)7-9-33-8-1-2-26(33)37)28(38)27-30-16-21(17-31-27)19-5-10-34(39)11-6-19/h3-6,10-11,14-17,23,32H,1-2,7-9,12-13,18H2.

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

1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 610.10 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-[5-(1-oxidopyridin-1-ium-4-yl)pyrimidine-2-carbonyl]piperazin-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 139831605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).