5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide

C23H20ClF6N3O2 — CID 86713979

About 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide

5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide (PubChem CID 86713979) has the molecular formula C23H20ClF6N3O2 and a molecular weight of 519.87 g/mol. Its IUPAC name is 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide
• PubChem CID: 86713979
• Molecular Formula: C23H20ClF6N3O2
• Molecular Weight: 519.87 g/mol
• Exact Mass: 519.11
• IUPAC Name: 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide
• SMILES: CCn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc2cc(CNC(C)=O)c(Cl)cc21
• InChI: InChI=1S/C23H20ClF6N3O2/c1-3-33-18-10-17(24)15(11-31-12(2)34)7-14(18)9-19(33)21(35)32-20(23(28,29)30)13-5-4-6-16(8-13)22(25,26)27/h4-10,20H,3,11H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: KXVJZGHBLOIDJT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.87
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide?

The IUPAC name of 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide (CID 86713979) is 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide.

What is the SMILES notation for 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide?

The canonical SMILES for 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide is CCn1c(C(=O)NC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc2cc(CNC(C)=O)c(Cl)cc21.

What is the InChIKey of 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide?

The InChIKey is KXVJZGHBLOIDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O2/c1-3-33-18-10-17(24)15(11-31-12(2)34)7-14(18)9-19(33)21(35)32-20(23(28,29)30)13-5-4-6-16(8-13)22(25,26)27/h4-10,20H,3,11H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide?

5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide has a molecular weight of 519.87 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(acetamidomethyl)-6-chloro-1-ethyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2-carboxamide is sourced from PubChem (CID 86713979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).