ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate

C25H21F3N2O5 — CID 71556670

About ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate

ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate (PubChem CID 71556670) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate
• PubChem CID: 71556670
• Molecular Formula: C25H21F3N2O5
• Molecular Weight: 486.45 g/mol
• Exact Mass: 486.14
• IUPAC Name: ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate
• SMILES: CCOC(=O)C(O)C(O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12
• InChI: InChI=1S/C25H21F3N2O5/c1-2-34-24(33)23(32)22(31)19-14-30(20-6-4-3-5-18(19)20)16-8-10-17(11-9-16)35-21-12-7-15(13-29-21)25(26,27)28/h3-14,22-23,31-32H,2H2,1H3
• InChIKey: CJJBJELHUWNDSQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate?

The IUPAC name of ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate (CID 71556670) is ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate.

What is the SMILES notation for ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate?

The canonical SMILES for ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate is CCOC(=O)C(O)C(O)c1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12.

What is the InChIKey of ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate?

The InChIKey is CJJBJELHUWNDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-2-34-24(33)23(32)22(31)19-14-30(20-6-4-3-5-18(19)20)16-8-10-17(11-9-16)35-21-12-7-15(13-29-21)25(26,27)28/h3-14,22-23,31-32H,2H2,1H3.

What are the key properties of ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate?

ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate has a molecular weight of 486.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,3-dihydroxy-3-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]indol-3-yl]propanoate is sourced from PubChem (CID 71556670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).