3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

C27H30FN3O3 — CID 69448612

IUPAC3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCOCC2)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(16-24(34-27)25-21-15-20(28)7-8-23(21)30-26(25)32)19-5-3-18(4-6-19)17-29-9-10-31-11-13-33-14-12-31/h3-8,15-16,29H,9-14,17H2,1-2H3,(H,30,32)
InChIKeyJHPXJCIECFYYFP-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.80
Rot. Bonds6

About 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one

3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (PubChem CID 69448612) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
PubChem CID69448612
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCOCC2)cc1
InChIInChI=1S/C27H30FN3O3/c1-27(2)22(16-24(34-27)25-21-15-20(28)7-8-23(21)30-26(25)32)19-5-3-18(4-6-19)17-29-9-10-31-11-13-33-14-12-31/h3-8,15-16,29H,9-14,17H2,1-2H3,(H,30,32)
InChIKeyJHPXJCIECFYYFP-UHFFFAOYSA-N
XLogP3.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
3-[4-[6-[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69450107
3-[5,5-dimethyl-4-[4-(piperazin-1-ylmethyl)phenyl]furan-2-ylidene]-6-fluoro-1H-indol-2-one
CID 123838875
2-[4-[5-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 69446416
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(3E)-6-fluoro-3-[4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926102
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
(3E)-3-[5,5-dimethyl-4-[4-[[methyl-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926046
5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69448728

Frequently Asked Questions

What is the IUPAC name of 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one (CID 69448612) is 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CNCCN2CCOCC2)cc1.
What is the InChIKey of 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is JHPXJCIECFYYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(2)22(16-24(34-27)25-21-15-20(28)7-8-23(21)30-26(25)32)19-5-3-18(4-6-19)17-29-9-10-31-11-13-33-14-12-31/h3-8,15-16,29H,9-14,17H2,1-2H3,(H,30,32).
What are the key properties of 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one?
3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 463.55 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 69448612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).