2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide

C27H28N2O4S — CID 2156544

About 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide (PubChem CID 2156544) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
• PubChem CID: 2156544
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
• SMILES: COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H28N2O4S/c1-31-20-11-9-19(10-12-20)26-27(21-6-4-5-7-22(21)29-26)34-15-14-28-25(30)17-18-8-13-23(32-2)24(16-18)33-3/h4-13,16,29H,14-15,17H2,1-3H3,(H,28,30)
• InChIKey: JTLSKSBMRVHJQZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 72.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide (CID 2156544) is 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide is COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide?

The InChIKey is JTLSKSBMRVHJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-31-20-11-9-19(10-12-20)26-27(21-6-4-5-7-22(21)29-26)34-15-14-28-25(30)17-18-8-13-23(32-2)24(16-18)33-3/h4-13,16,29H,14-15,17H2,1-3H3,(H,28,30).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide?

2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide has a molecular weight of 476.60 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 2156544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).