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

C23H22ClN5O5S — CID 510650

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide (PubChem CID 510650) has the molecular formula C23H22ClN5O5S and a molecular weight of 515.98 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
• PubChem CID: 510650
• Molecular Formula: C23H22ClN5O5S
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.10
• IUPAC Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3c(C)cnc3[N+](=O)[O-])[nH]c3ccc(Cl)cc23)c1
• InChI: InChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)21-18-11-16(24)4-5-19(18)27-20(21)22(30)25-6-7-28-15(3)12-26-23(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30)
• InChIKey: DIQIBEOCIMQSAT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 139.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide (CID 510650) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide.

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

The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=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-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide?

The InChIKey is DIQIBEOCIMQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)21-18-11-16(24)4-5-19(18)27-20(21)22(30)25-6-7-28-15(3)12-26-23(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30).

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 515.98 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 510650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).