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

C25H19ClF6N4O2 — CID 154347457

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

6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide (PubChem CID 154347457) has the molecular formula C25H19ClF6N4O2 and a molecular weight of 556.89 g/mol. Its IUPAC name is 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide
• PubChem CID: 154347457
• Molecular Formula: C25H19ClF6N4O2
• Molecular Weight: 556.89 g/mol
• Exact Mass: 556.11
• IUPAC Name: 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide
• SMILES: CCn1c(C(=O)N(C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C2(C#N)CC2)cc2cc(C(N)=O)c(Cl)cc21
• InChI: InChI=1S/C25H19ClF6N4O2/c1-2-35-18-11-17(26)16(21(34)37)9-14(18)10-19(35)22(38)36(23(12-33)6-7-23)20(25(30,31)32)13-4-3-5-15(8-13)24(27,28)29/h3-5,8-11,20H,2,6-7H2,1H3,(H2,34,37)
• InChIKey: DDABILGREMVIIT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 92.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.89
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide (CID 154347457) is 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide.

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

The canonical SMILES for 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide is CCn1c(C(=O)N(C(c2cccc(C(F)(F)F)c2)C(F)(F)F)C2(C#N)CC2)cc2cc(C(N)=O)c(Cl)cc21.

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

The InChIKey is DDABILGREMVIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF6N4O2/c1-2-35-18-11-17(26)16(21(34)37)9-14(18)10-19(35)22(38)36(23(12-33)6-7-23)20(25(30,31)32)13-4-3-5-15(8-13)24(27,28)29/h3-5,8-11,20H,2,6-7H2,1H3,(H2,34,37).

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

6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide has a molecular weight of 556.89 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-N-(1-cyanocyclopropyl)-1-ethyl-2-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]indole-2,5-dicarboxamide is sourced from PubChem (CID 154347457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).