3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C21H17F3N2O5 — CID 68706079

IUPAC3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCOc1cc(C2(CO)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3ccccc32)c(O)cn1
InChIInChI=1S/C21H17F3N2O5/c1-30-18-8-14(16(28)9-25-18)20(11-27)13-4-2-3-5-15(13)26(19(20)29)10-12-6-7-17(31-12)21(22,23)24/h2-9,27-28H,10-11H2,1H3
InChIKeyZRQYXNKXMXSRCP-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.23
Rot. Bonds5

About 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 68706079) has the molecular formula C21H17F3N2O5 and a molecular weight of 434.37 g/mol. Its IUPAC name is 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID68706079
Molecular FormulaC21H17F3N2O5
Molecular Weight434.37 g/mol
Exact Mass434.11
IUPAC Name3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESCOc1cc(C2(CO)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3ccccc32)c(O)cn1
InChIInChI=1S/C21H17F3N2O5/c1-30-18-8-14(16(28)9-25-18)20(11-27)13-4-2-3-5-15(13)26(19(20)29)10-12-6-7-17(31-12)21(22,23)24/h2-9,27-28H,10-11H2,1H3
InChIKeyZRQYXNKXMXSRCP-UHFFFAOYSA-N
XLogP3.23
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 68706079) is 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is COc1cc(C2(CO)C(=O)N(Cc3ccc(C(F)(F)F)o3)c3ccccc32)c(O)cn1.
What is the InChIKey of 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is ZRQYXNKXMXSRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O5/c1-30-18-8-14(16(28)9-25-18)20(11-27)13-4-2-3-5-15(13)26(19(20)29)10-12-6-7-17(31-12)21(22,23)24/h2-9,27-28H,10-11H2,1H3.
What are the key properties of 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 434.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2-methoxy-4-pyridinyl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 68706079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).