(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane

C24H27FN2O5 — CID 161421882

IUPAC(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane
SMILESC.CO[C@H](C)[C@H](NCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C23H23FN2O5.CH4/c1-12(30-2)20(23(28)29)25-8-7-13-3-5-16-14(9-13)11-31-21(16)19-17-10-15(24)4-6-18(17)26-22(19)27;/h3-6,9-10,12,20,25H,7-8,11H2,1-2H3,(H,26,27)(H,28,29);1H4/b21-19+;/t12-,20+;/m1./s1
InChIKeyVWVMCBITAVXHGY-IRJNJRKLSA-N
MW442.49 g/mol
LogP3.43
Rot. Bonds7

About (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane

(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane (PubChem CID 161421882) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane.

Molecular Properties

Compound Name(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane
PubChem CID161421882
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane
SMILESC.CO[C@H](C)[C@H](NCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O
InChIInChI=1S/C23H23FN2O5.CH4/c1-12(30-2)20(23(28)29)25-8-7-13-3-5-16-14(9-13)11-31-21(16)19-17-10-15(24)4-6-18(17)26-22(19)27;/h3-6,9-10,12,20,25H,7-8,11H2,1-2H3,(H,26,27)(H,28,29);1H4/b21-19+;/t12-,20+;/m1./s1
InChIKeyVWVMCBITAVXHGY-IRJNJRKLSA-N
XLogP3.43
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane with MolForge

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Related Compounds

(3R)-2-[[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-4-hydroxy-3-methylpentanoic acid
CID 70852426
ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
CID 68997444
3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68997985
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]pentanoic acid
CID 68995201
4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid
CID 91283881
5-fluoro-3-[5-[2-(oxan-4-ylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68997458
3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68993441
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68993944
ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
CID 161016921
methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
CID 68995971
5-chloro-3-[5-(2,2-dimethoxyethyl)-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68994587
5-fluoro-3-[5-[2-(3-methylpiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 91807979

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane?
The IUPAC name of (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane (CID 161421882) is (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane.
What is the SMILES notation for (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane?
The canonical SMILES for (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane is C.CO[C@H](C)[C@H](NCCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21)C(=O)O.
What is the InChIKey of (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane?
The InChIKey is VWVMCBITAVXHGY-IRJNJRKLSA-N. The full InChI is InChI=1S/C23H23FN2O5.CH4/c1-12(30-2)20(23(28)29)25-8-7-13-3-5-16-14(9-13)11-31-21(16)19-17-10-15(24)4-6-18(17)26-22(19)27;/h3-6,9-10,12,20,25H,7-8,11H2,1-2H3,(H,26,27)(H,28,29);1H4/b21-19+;/t12-,20+;/m1./s1.
What are the key properties of (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane?
(2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane has a molecular weight of 442.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethylamino]-3-methoxybutanoic acid;methane is sourced from PubChem (CID 161421882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).