2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide

C23H20F3N3O2 — CID 167467986

About 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide

2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide (PubChem CID 167467986) has the molecular formula C23H20F3N3O2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide
• PubChem CID: 167467986
• Molecular Formula: C23H20F3N3O2
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.15
• IUPAC Name: 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide
• SMILES: N#C[C@@H]1C[C@@H]1CC(=O)Nc1c[nH]c2ccc(OCCc3ccc(C(F)(F)F)cc3)cc12
• InChI: InChI=1S/C23H20F3N3O2/c24-23(25,26)17-3-1-14(2-4-17)7-8-31-18-5-6-20-19(11-18)21(13-28-20)29-22(30)10-15-9-16(15)12-27/h1-6,11,13,15-16,28H,7-10H2,(H,29,30)/t15-,16+/m1/s1
• InChIKey: KXXJIHIVPVTXAC-CVEARBPZSA-N
• XLogP: 5.30
• TPSA: 77.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide?

The IUPAC name of 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide (CID 167467986) is 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide.

What is the SMILES notation for 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide?

The canonical SMILES for 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide is N#C[C@@H]1C[C@@H]1CC(=O)Nc1c[nH]c2ccc(OCCc3ccc(C(F)(F)F)cc3)cc12.

What is the InChIKey of 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide?

The InChIKey is KXXJIHIVPVTXAC-CVEARBPZSA-N. The full InChI is InChI=1S/C23H20F3N3O2/c24-23(25,26)17-3-1-14(2-4-17)7-8-31-18-5-6-20-19(11-18)21(13-28-20)29-22(30)10-15-9-16(15)12-27/h1-6,11,13,15-16,28H,7-10H2,(H,29,30)/t15-,16+/m1/s1.

What are the key properties of 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide?

2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide has a molecular weight of 427.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2R)-2-cyanocyclopropyl]-N-[5-[2-[4-(trifluoromethyl)phenyl]ethoxy]-1H-indol-3-yl]acetamide is sourced from PubChem (CID 167467986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).