tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate

C26H25Cl2N3O5S2 — CID 59277114

About tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate (PubChem CID 59277114) has the molecular formula C26H25Cl2N3O5S2 and a molecular weight of 594.54 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate
• PubChem CID: 59277114
• Molecular Formula: C26H25Cl2N3O5S2
• Molecular Weight: 594.54 g/mol
• Exact Mass: 593.06
• IUPAC Name: tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate
• SMILES: CS(=O)c1ccnc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1
• InChI: InChI=1S/C26H25Cl2N3O5S2/c1-26(2,3)36-25(32)16-31(38(34,35)22-13-18(27)12-19(28)14-22)20-5-6-23-17(11-20)8-10-30(23)24-15-21(37(4)33)7-9-29-24/h5-15H,16H2,1-4H3
• InChIKey: XEYXNSGFBXQEJE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate?

The IUPAC name of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate (CID 59277114) is tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate?

The canonical SMILES for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate is CS(=O)c1ccnc(-n2ccc3cc(N(CC(=O)OC(C)(C)C)S(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc32)c1.

What is the InChIKey of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate?

The InChIKey is XEYXNSGFBXQEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S2/c1-26(2,3)36-25(32)16-31(38(34,35)22-13-18(27)12-19(28)14-22)20-5-6-23-17(11-20)8-10-30(23)24-15-21(37(4)33)7-9-29-24/h5-15H,16H2,1-4H3.

What are the key properties of tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate?

tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate has a molecular weight of 594.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-(4-methylsulfinyl-2-pyridinyl)indol-5-yl]amino]acetate is sourced from PubChem (CID 59277114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).