5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide

C25H23ClN2O4S — CID 51353994

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide (PubChem CID 51353994) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
• PubChem CID: 51353994
• Molecular Formula: C25H23ClN2O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.11
• IUPAC Name: 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
• SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)cc23)c1
• InChI: InChI=1S/C25H23ClN2O4S/c1-16-12-17(2)14-20(13-16)33(30,31)24-21-15-18(26)8-9-22(21)28-23(24)25(29)27-10-11-32-19-6-4-3-5-7-19/h3-9,12-15,28H,10-11H2,1-2H3,(H,27,29)
• InChIKey: POFQMVBGPLUTLT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide (CID 51353994) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCOc3ccccc3)[nH]c3ccc(Cl)cc23)c1.

What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide?

The InChIKey is POFQMVBGPLUTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-16-12-17(2)14-20(13-16)33(30,31)24-21-15-18(26)8-9-22(21)28-23(24)25(29)27-10-11-32-19-6-4-3-5-7-19/h3-9,12-15,28H,10-11H2,1-2H3,(H,27,29).

What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide?

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 51353994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).