N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide

C27H25Cl2N3O3S — CID 3528816

About N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide

N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide (PubChem CID 3528816) has the molecular formula C27H25Cl2N3O3S and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
• PubChem CID: 3528816
• Molecular Formula: C27H25Cl2N3O3S
• Molecular Weight: 542.49 g/mol
• Exact Mass: 541.10
• IUPAC Name: N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide
• SMILES: CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1
• InChI: InChI=1S/C27H25Cl2N3O3S/c1-2-35-20-10-7-18(8-11-20)27(34)30-13-14-32-16-25(21-5-3-4-6-24(21)32)36-17-26(33)31-19-9-12-22(28)23(29)15-19/h3-12,15-16H,2,13-14,17H2,1H3,(H,30,34)(H,31,33)
• InChIKey: BMEMAYMHCFCFMG-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide?

The IUPAC name of N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide (CID 3528816) is N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide.

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

The canonical SMILES for N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1.

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

The InChIKey is BMEMAYMHCFCFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3S/c1-2-35-20-10-7-18(8-11-20)27(34)30-13-14-32-16-25(21-5-3-4-6-24(21)32)36-17-26(33)31-19-9-12-22(28)23(29)15-19/h3-12,15-16H,2,13-14,17H2,1H3,(H,30,34)(H,31,33).

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

N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide has a molecular weight of 542.49 g/mol, XLogP of 6.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-ethoxybenzamide is sourced from PubChem (CID 3528816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).