5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide

C25H25ClN6O6S — CID 134815290

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 134815290) has the molecular formula C25H25ClN6O6S and a molecular weight of 573.03 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide
• PubChem CID: 134815290
• Molecular Formula: C25H25ClN6O6S
• Molecular Weight: 573.03 g/mol
• Exact Mass: 572.12
• IUPAC Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
• InChI: InChI=1S/C25H25ClN6O6S/c1-14-8-15(2)10-18(9-14)39(37,38)23-19-11-17(26)4-5-20(19)30-22(23)24(34)28-13-21(33)27-6-7-31-16(3)12-29-25(31)32(35)36/h4-5,8-12,30H,6-7,13H2,1-3H3,(H,27,33)(H,28,34)
• InChIKey: BLEMISTXAJHZDO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 169.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.03
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide (CID 134815290) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1.

What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide?

The InChIKey is BLEMISTXAJHZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6S/c1-14-8-15(2)10-18(9-14)39(37,38)23-19-11-17(26)4-5-20(19)30-22(23)24(34)28-13-21(33)27-6-7-31-16(3)12-29-25(31)32(35)36/h4-5,8-12,30H,6-7,13H2,1-3H3,(H,27,33)(H,28,34).

What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide?

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 573.03 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[2-(5-methyl-2-nitroimidazol-1-yl)ethylamino]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).