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

C27H25Cl2N3O4S — CID 3559364

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

N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 3559364) has the molecular formula C27H25Cl2N3O4S and a molecular weight of 558.49 g/mol. Its IUPAC name is N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• PubChem CID: 3559364
• Molecular Formula: C27H25Cl2N3O4S
• Molecular Weight: 558.49 g/mol
• Exact Mass: 557.09
• IUPAC Name: N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC
• InChI: InChI=1S/C27H25Cl2N3O4S/c1-35-23-10-7-17(13-24(23)36-2)27(34)30-11-12-32-15-25(19-5-3-4-6-22(19)32)37-16-26(33)31-18-8-9-20(28)21(29)14-18/h3-10,13-15H,11-12,16H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: YOCBNZUIKWDZOC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 3559364) is N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc32)cc1OC.

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

The InChIKey is YOCBNZUIKWDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O4S/c1-35-23-10-7-17(13-24(23)36-2)27(34)30-11-12-32-15-25(19-5-3-4-6-22(19)32)37-16-26(33)31-18-8-9-20(28)21(29)14-18/h3-10,13-15H,11-12,16H2,1-2H3,(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]-3,4-dimethoxybenzamide?

N-[2-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 558.49 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3559364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).