5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

C30H30FN3O3 — CID 69448728

IUPAC5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN(CCO)CCc2ccncc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-30(2)25(18-27(37-30)28-24-17-23(31)7-8-26(24)33-29(28)36)22-5-3-21(4-6-22)19-34(15-16-35)14-11-20-9-12-32-13-10-20/h3-10,12-13,17-18,35H,11,14-16,19H2,1-2H3,(H,33,36)
InChIKeyJGTMJBOONMEYNR-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.81
Rot. Bonds8

About 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one

5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one (PubChem CID 69448728) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
PubChem CID69448728
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
SMILESCC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN(CCO)CCc2ccncc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-30(2)25(18-27(37-30)28-24-17-23(31)7-8-26(24)33-29(28)36)22-5-3-21(4-6-22)19-34(15-16-35)14-11-20-9-12-32-13-10-20/h3-10,12-13,17-18,35H,11,14-16,19H2,1-2H3,(H,33,36)
InChIKeyJGTMJBOONMEYNR-UHFFFAOYSA-N
XLogP4.81
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.81
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)-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
(3E)-3-[4-[6-[ethyl(2-hydroxyethyl)amino]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 58926120
3-[4-[6-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-pyridinyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451328
3-[4-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
CID 91599546
6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466
2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 69448612
(3E)-6-fluoro-3-[4-[4-(methoxymethyl)phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 58926361
methyl 2-[[5-[(5E)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]-2-pyridinyl]amino]acetate
CID 58926301
(3E)-3-[5,5-dimethyl-4-[6-(3-propoxypropyl)-3-pyridinyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 161347229

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The IUPAC name of 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) is 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one.
What is the SMILES notation for 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The canonical SMILES for 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is CC1(C)OC(=C2C(=O)Nc3ccc(F)cc32)C=C1c1ccc(CN(CCO)CCc2ccncc2)cc1.
What is the InChIKey of 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
The InChIKey is JGTMJBOONMEYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-30(2)25(18-27(37-30)28-24-17-23(31)7-8-26(24)33-29(28)36)22-5-3-21(4-6-22)19-34(15-16-35)14-11-20-9-12-32-13-10-20/h3-10,12-13,17-18,35H,11,14-16,19H2,1-2H3,(H,33,36).
What are the key properties of 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one?
5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one has a molecular weight of 499.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-[4-[[2-hydroxyethyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one is sourced from PubChem (CID 69448728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).