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

C25H20ClF2N3O2S — CID 4171401

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

4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4171401) has the molecular formula C25H20ClF2N3O2S and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• PubChem CID: 4171401
• Molecular Formula: C25H20ClF2N3O2S
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.09
• IUPAC Name: 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• SMILES: O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)Nc1ccc(F)cc1F
• InChI: InChI=1S/C25H20ClF2N3O2S/c26-17-7-5-16(6-8-17)25(33)29-11-12-31-14-23(19-3-1-2-4-22(19)31)34-15-24(32)30-21-10-9-18(27)13-20(21)28/h1-10,13-14H,11-12,15H2,(H,29,33)(H,30,32)
• InChIKey: PWGRYFIFFQXKSF-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.73
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-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4171401) is 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)Nc1ccc(F)cc1F.

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

The InChIKey is PWGRYFIFFQXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O2S/c26-17-7-5-16(6-8-17)25(33)29-11-12-31-14-23(19-3-1-2-4-22(19)31)34-15-24(32)30-21-10-9-18(27)13-20(21)28/h1-10,13-14H,11-12,15H2,(H,29,33)(H,30,32).

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

4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 499.97 g/mol, XLogP of 5.73, 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-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4171401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).