5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide

C25H22ClFN2O3 — CID 55413647

About 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide

5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide (PubChem CID 55413647) has the molecular formula C25H22ClFN2O3 and a molecular weight of 452.91 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
• PubChem CID: 55413647
• Molecular Formula: C25H22ClFN2O3
• Molecular Weight: 452.91 g/mol
• Exact Mass: 452.13
• IUPAC Name: 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide
• SMILES: COc1cccc(C(CNC(=O)c2cc(Cl)ccc2F)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C25H22ClFN2O3/c1-31-23-9-5-7-17(24(23)32-2)20(19-13-28-22-8-4-3-6-16(19)22)14-29-25(30)18-12-15(26)10-11-21(18)27/h3-13,20,28H,14H2,1-2H3,(H,29,30)
• InChIKey: HXBRIGJELIVNPL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.91
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide?

The IUPAC name of 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide (CID 55413647) is 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide.

What is the SMILES notation for 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide?

The canonical SMILES for 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide is COc1cccc(C(CNC(=O)c2cc(Cl)ccc2F)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide?

The InChIKey is HXBRIGJELIVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O3/c1-31-23-9-5-7-17(24(23)32-2)20(19-13-28-22-8-4-3-6-16(19)22)14-29-25(30)18-12-15(26)10-11-21(18)27/h3-13,20,28H,14H2,1-2H3,(H,29,30).

What are the key properties of 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide?

5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide has a molecular weight of 452.91 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 55413647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).