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

C28H28ClN3O2S — CID 4623211

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

N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 4623211) has the molecular formula C28H28ClN3O2S and a molecular weight of 506.07 g/mol. Its IUPAC name is N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
• PubChem CID: 4623211
• Molecular Formula: C28H28ClN3O2S
• Molecular Weight: 506.07 g/mol
• Exact Mass: 505.16
• IUPAC Name: N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc32)cc1C
• InChI: InChI=1S/C28H28ClN3O2S/c1-18-8-10-21(14-20(18)3)28(34)30-12-13-32-16-26(23-6-4-5-7-25(23)32)35-17-27(33)31-22-11-9-19(2)24(29)15-22/h4-11,14-16H,12-13,17H2,1-3H3,(H,30,34)(H,31,33)
• InChIKey: FZIIELCQTNBNNB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide (CID 4623211) is N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide.

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

The canonical SMILES for N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc32)cc1C.

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

The InChIKey is FZIIELCQTNBNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2S/c1-18-8-10-21(14-20(18)3)28(34)30-12-13-32-16-26(23-6-4-5-7-25(23)32)35-17-27(33)31-22-11-9-19(2)24(29)15-22/h4-11,14-16H,12-13,17H2,1-3H3,(H,30,34)(H,31,33).

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

N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 506.07 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 4623211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).