ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate

C24H25FN2O4 — CID 68997444

IUPACethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(C)C
InChIInChI=1S/C24H25FN2O4/c1-4-30-24(29)21(13(2)3)26-11-14-5-7-17-15(9-14)12-31-22(17)20-18-10-16(25)6-8-19(18)27-23(20)28/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyRRQJTNJTZSIKQG-NRFANRHFSA-N
MW424.47 g/mol
LogP3.85
Rot. Bonds6

About ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate

ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate (PubChem CID 68997444) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
PubChem CID68997444
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Nameethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(C)C
InChIInChI=1S/C24H25FN2O4/c1-4-30-24(29)21(13(2)3)26-11-14-5-7-17-15(9-14)12-31-22(17)20-18-10-16(25)6-8-19(18)27-23(20)28/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,28)/t21-/m0/s1
InChIKeyRRQJTNJTZSIKQG-NRFANRHFSA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate (CID 68997444) is ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate is CCOC(=O)[C@@H](NCc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate?
The InChIKey is RRQJTNJTZSIKQG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-4-30-24(29)21(13(2)3)26-11-14-5-7-17-15(9-14)12-31-22(17)20-18-10-16(25)6-8-19(18)27-23(20)28/h5-10,13,21,26H,4,11-12H2,1-3H3,(H,27,28)/t21-/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate?
ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate has a molecular weight of 424.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 68997444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).