ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate

C23H24ClN3O6S — CID 11318113

About ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate (PubChem CID 11318113) has the molecular formula C23H24ClN3O6S and a molecular weight of 505.98 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate
• PubChem CID: 11318113
• Molecular Formula: C23H24ClN3O6S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.11
• IUPAC Name: ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1
• InChI: InChI=1S/C23H24ClN3O6S/c1-4-33-20(29)12-25-19(28)11-26-23(30)21-22(17-10-15(24)5-6-18(17)27-21)34(31,32)16-8-13(2)7-14(3)9-16/h5-10,27H,4,11-12H2,1-3H3,(H,25,28)(H,26,30)
• InChIKey: WIDFUWMTZQYASV-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 134.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate (CID 11318113) is ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1.

What is the InChIKey of ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate?

The InChIKey is WIDFUWMTZQYASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O6S/c1-4-33-20(29)12-25-19(28)11-26-23(30)21-22(17-10-15(24)5-6-18(17)27-21)34(31,32)16-8-13(2)7-14(3)9-16/h5-10,27H,4,11-12H2,1-3H3,(H,25,28)(H,26,30).

What are the key properties of ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate?

ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate has a molecular weight of 505.98 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 11318113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).