methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate

C25H25FN2O5 — CID 91599546

IUPACmethyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc(C2=CC(=C3C(=O)Nc4ccc(F)cc43)OC2(C)C)cc1
InChIInChI=1S/C25H25FN2O5/c1-25(2)18(15-6-4-14(5-7-15)12-27-20(13-29)24(31)32-3)11-21(33-25)22-17-10-16(26)8-9-19(17)28-23(22)30/h4-11,20,27,29H,12-13H2,1-3H3,(H,28,30)/t20-/m0/s1
InChIKeyOMUBJPUOXWWOJU-FQEVSTJZSA-N
MW452.48 g/mol
LogP3.00
Rot. Bonds6

About methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate

methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate (PubChem CID 91599546) has the molecular formula C25H25FN2O5 and a molecular weight of 452.48 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
PubChem CID91599546
Molecular FormulaC25H25FN2O5
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Namemethyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NCc1ccc(C2=CC(=C3C(=O)Nc4ccc(F)cc43)OC2(C)C)cc1
InChIInChI=1S/C25H25FN2O5/c1-25(2)18(15-6-4-14(5-7-15)12-27-20(13-29)24(31)32-3)11-21(33-25)22-17-10-16(26)8-9-19(17)28-23(22)30/h4-11,20,27,29H,12-13H2,1-3H3,(H,28,30)/t20-/m0/s1
InChIKeyOMUBJPUOXWWOJU-FQEVSTJZSA-N
XLogP3.00
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]acetic acid
CID 58926197
(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-[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
3-[4-[(5E)-5-(6-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]-2-methylpropanoic acid
CID 58926460
3-[5,5-dimethyl-4-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]furan-2-ylidene]-5-fluoro-1H-indol-2-one
CID 69448612
(3E)-3-[4-(6-amino-3-pyridinyl)-5,5-dimethylfuran-2-ylidene]-5-fluoro-1H-indol-2-one
CID 129158319
(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-[4-[(dimethylamino)methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-6-fluoro-1H-indol-2-one
CID 69451046
5-fluoro-3-[4-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451638
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
6-fluoro-3-[4-[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-5,5-dimethylfuran-2-ylidene]-1H-indol-2-one
CID 69451466

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate (CID 91599546) is methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NCc1ccc(C2=CC(=C3C(=O)Nc4ccc(F)cc43)OC2(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate?
The InChIKey is OMUBJPUOXWWOJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN2O5/c1-25(2)18(15-6-4-14(5-7-15)12-27-20(13-29)24(31)32-3)11-21(33-25)22-17-10-16(26)8-9-19(17)28-23(22)30/h4-11,20,27,29H,12-13H2,1-3H3,(H,28,30)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate?
methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate has a molecular weight of 452.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2,2-dimethylfuran-3-yl]phenyl]methylamino]-3-hydroxypropanoate is sourced from PubChem (CID 91599546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).