(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol

C28H33FN2O3 — CID 129158772

IUPAC(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol
SMILESCC1(C)O/C(=C2\c3cc(F)ccc3NC2O)C=C1c1ccc(CN2CCCC(CCO)C2)cc1
InChIInChI=1S/C28H33FN2O3/c1-28(2)23(15-25(34-28)26-22-14-21(29)9-10-24(22)30-27(26)33)20-7-5-19(6-8-20)17-31-12-3-4-18(16-31)11-13-32/h5-10,14-15,18,27,30,32-33H,3-4,11-13,16-17H2,1-2H3/b26-25+
InChIKeyUTKQOFQKMGSSHJ-OCEACIFDSA-N
MW464.58 g/mol
LogP4.77
Rot. Bonds5

About (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol

(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol (PubChem CID 129158772) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol.

Molecular Properties

Compound Name(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol
PubChem CID129158772
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol
SMILESCC1(C)O/C(=C2\c3cc(F)ccc3NC2O)C=C1c1ccc(CN2CCCC(CCO)C2)cc1
InChIInChI=1S/C28H33FN2O3/c1-28(2)23(15-25(34-28)26-22-14-21(29)9-10-24(22)30-27(26)33)20-7-5-19(6-8-20)17-31-12-3-4-18(16-31)11-13-32/h5-10,14-15,18,27,30,32-33H,3-4,11-13,16-17H2,1-2H3/b26-25+
InChIKeyUTKQOFQKMGSSHJ-OCEACIFDSA-N
XLogP4.77
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58925992
CID 58925992
CID 58926026
CID 58926026
CID 58926058
CID 58926058
CID 58926102
CID 58926102
CID 58926241
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CID 58926295
CID 58926295
CID 58926346
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CID 58926368

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol?
The IUPAC name of (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol (CID 129158772) is (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol.
What is the SMILES notation for (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol?
The canonical SMILES for (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol is CC1(C)O/C(=C2\c3cc(F)ccc3NC2O)C=C1c1ccc(CN2CCCC(CCO)C2)cc1.
What is the InChIKey of (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol?
The InChIKey is UTKQOFQKMGSSHJ-OCEACIFDSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-28(2)23(15-25(34-28)26-22-14-21(29)9-10-24(22)30-27(26)33)20-7-5-19(6-8-20)17-31-12-3-4-18(16-31)11-13-32/h5-10,14-15,18,27,30,32-33H,3-4,11-13,16-17H2,1-2H3/b26-25+.
What are the key properties of (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol?
(3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol has a molecular weight of 464.58 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-3-[4-[4-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1,2-dihydroindol-2-ol is sourced from PubChem (CID 129158772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).