4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C26H23Cl2N3O2S — CID 4607908

About 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4607908) has the molecular formula C26H23Cl2N3O2S and a molecular weight of 512.46 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• PubChem CID: 4607908
• Molecular Formula: C26H23Cl2N3O2S
• Molecular Weight: 512.46 g/mol
• Exact Mass: 511.09
• IUPAC Name: 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1Cl
• InChI: InChI=1S/C26H23Cl2N3O2S/c1-17-6-11-20(14-22(17)28)30-25(32)16-34-24-15-31(23-5-3-2-4-21(23)24)13-12-29-26(33)18-7-9-19(27)10-8-18/h2-11,14-15H,12-13,16H2,1H3,(H,29,33)(H,30,32)
• InChIKey: ZJWCZNRLJYBHPB-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4607908) is 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is Cc1ccc(NC(=O)CSc2cn(CCNC(=O)c3ccc(Cl)cc3)c3ccccc23)cc1Cl.

What is the InChIKey of 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The InChIKey is ZJWCZNRLJYBHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S/c1-17-6-11-20(14-22(17)28)30-25(32)16-34-24-15-31(23-5-3-2-4-21(23)24)13-12-29-26(33)18-7-9-19(27)10-8-18/h2-11,14-15H,12-13,16H2,1H3,(H,29,33)(H,30,32).

What are the key properties of 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 512.46 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4607908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).