2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

C28H25F4N5O4 — CID 135346496

About 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone

2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 135346496) has the molecular formula C28H25F4N5O4 and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 135346496
• Molecular Formula: C28H25F4N5O4
• Molecular Weight: 571.53 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2OCCO)cc(-n2cncn2)c1
• InChI: InChI=1S/C28H25F4N5O4/c1-40-22-13-20(12-21(14-22)37-16-33-15-34-37)35-26(23-5-4-19(29)11-25(23)41-9-8-38)27(39)36-7-6-17-2-3-18(10-24(17)36)28(30,31)32/h2-5,10-16,26,35,38H,6-9H2,1H3
• InChIKey: VTNHMFNIBCWZCZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 101.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone (CID 135346496) is 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is COc1cc(NC(C(=O)N2CCc3ccc(C(F)(F)F)cc32)c2ccc(F)cc2OCCO)cc(-n2cncn2)c1.

What is the InChIKey of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is VTNHMFNIBCWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N5O4/c1-40-22-13-20(12-21(14-22)37-16-33-15-34-37)35-26(23-5-4-19(29)11-25(23)41-9-8-38)27(39)36-7-6-17-2-3-18(10-24(17)36)28(30,31)32/h2-5,10-16,26,35,38H,6-9H2,1H3.

What are the key properties of 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone?

2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 571.53 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-2-[3-methoxy-5-(1,2,4-triazol-1-yl)anilino]-1-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 135346496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).