N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide

C25H23ClN2O3S — CID 5082570

About N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide

N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide (PubChem CID 5082570) has the molecular formula C25H23ClN2O3S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
• PubChem CID: 5082570
• Molecular Formula: C25H23ClN2O3S
• Molecular Weight: 466.99 g/mol
• Exact Mass: 466.11
• IUPAC Name: N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCSc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c(OC)c1
• InChI: InChI=1S/C25H23ClN2O3S/c1-30-18-11-12-20(22(15-18)31-2)25(29)27-13-14-32-24-19-5-3-4-6-21(19)28-23(24)16-7-9-17(26)10-8-16/h3-12,15,28H,13-14H2,1-2H3,(H,27,29)
• InChIKey: IFDMIEXJFOPWAR-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.99
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide (CID 5082570) is N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCCSc2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)c(OC)c1.

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

The InChIKey is IFDMIEXJFOPWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3S/c1-30-18-11-12-20(22(15-18)31-2)25(29)27-13-14-32-24-19-5-3-4-6-21(19)28-23(24)16-7-9-17(26)10-8-16/h3-12,15,28H,13-14H2,1-2H3,(H,27,29).

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

N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide has a molecular weight of 466.99 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 5082570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).