6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C27H30FN3O3 — CID 69449566

IUPAC6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCCC2CO)nc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(14-24(34-27)25-21-9-7-18(28)13-23(21)30-26(25)33)17-6-8-19(29-15-17)10-12-31-11-4-3-5-20(31)16-32/h6-9,13-15,20,32H,3-5,10-12,16H2,1-2H3,(H,30,33)
InChIKeyXANYHTUYXSUKCN-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.17
Rot. Bonds5

About 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 69449566) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID69449566
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCCC2CO)nc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(14-24(34-27)25-21-9-7-18(28)13-23(21)30-26(25)33)17-6-8-19(29-15-17)10-12-31-11-4-3-5-20(31)16-32/h6-9,13-15,20,32H,3-5,10-12,16H2,1-2H3,(H,30,33)
InChIKeyXANYHTUYXSUKCN-UHFFFAOYSA-N
XLogP4.17
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-fluoro-3-[4-[6-[2-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926267
(3E)-6-fluoro-3-[4-[6-[2-(4-hydroxypiperidin-1-yl)ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 24968088
(3E)-6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926104
(3E)-6-fluoro-3-[4-[6-[2-[3-(2-hydroxyethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926385
(3E)-6-fluoro-3-[4-[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926118
6-fluoro-3-[4-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409294
(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
CID 123838875
5-fluoro-3-[4-[6-(3-hydroxypiperidin-1-yl)-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451420
4-[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 129244823
6-fluoro-3-[4-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-4-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69409436
1-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 69449965

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (CID 69449566) is 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3cc(F)ccc32)C=C1c1ccc(CCN2CCCCC2CO)nc1.
What is the InChIKey of 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is XANYHTUYXSUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2)22(14-24(34-27)25-21-9-7-18(28)13-23(21)30-26(25)33)17-6-8-19(29-15-17)10-12-31-11-4-3-5-20(31)16-32/h6-9,13-15,20,32H,3-5,10-12,16H2,1-2H3,(H,30,33).
What are the key properties of 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 463.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[4-[6-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 69449566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).