ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane

C26H29FN2O4 — CID 161016921

IUPACethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
SMILESC.CCOC(=O)[C@@H]1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H25FN2O4.CH4/c1-2-31-25(30)21-4-3-10-28(21)11-9-15-5-7-18-16(12-15)14-32-23(18)22-19-13-17(26)6-8-20(19)27-24(22)29;/h5-8,12-13,21H,2-4,9-11,14H2,1H3,(H,27,29);1H4/b23-22+;/t21-;/m0./s1
InChIKeyTXVQMANQEHRSGP-OOXITOQKSA-N
MW452.53 g/mol
LogP4.38
Rot. Bonds5

About ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane

ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane (PubChem CID 161016921) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
PubChem CID161016921
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Nameethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane
SMILESC.CCOC(=O)[C@@H]1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C25H25FN2O4.CH4/c1-2-31-25(30)21-4-3-10-28(21)11-9-15-5-7-18-16(12-15)14-32-23(18)22-19-13-17(26)6-8-20(19)27-24(22)29;/h5-8,12-13,21H,2-4,9-11,14H2,1H3,(H,27,29);1H4/b23-22+;/t21-;/m0./s1
InChIKeyTXVQMANQEHRSGP-OOXITOQKSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane with MolForge

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Related Compounds

methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
CID 68995971
ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
CID 68995811
5-fluoro-3-[5-[2-(3-methylpiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 91807979
N,N-diethyl-1-[2-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]piperidine-3-carboxamide
CID 68994877
4-[3-[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]propoxy]-4-oxobutanoic acid
CID 91283881
ethyl (2S)-2-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methylamino]-3-methylbutanoate
CID 68997444
5-fluoro-3-[5-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68995521
5-fluoro-3-[5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-3H-2-benzofuran-1-ylidene]-1H-indol-2-one
CID 68993944
(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
3-[5-(diethylaminomethyl)-3H-2-benzofuran-1-ylidene]-5-fluoro-1H-indol-2-one
CID 68993441
ethyl 1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]piperidine-3-carboxylate
CID 68994260
ethyl 1-[2-[(5Z)-5-(5-fluoro-2-oxo-1H-indol-3-ylidene)-7H-furo[3,4-b]pyridin-2-yl]ethyl]piperidine-4-carboxylate
CID 67314271

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane?
The IUPAC name of 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) is ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane.
What is the SMILES notation for ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane?
The canonical SMILES for ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane is C.CCOC(=O)[C@@H]1CCCN1CCc1ccc2c(c1)CO/C2=C1/C(=O)Nc2ccc(F)cc21.
What is the InChIKey of ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane?
The InChIKey is TXVQMANQEHRSGP-OOXITOQKSA-N. The full InChI is InChI=1S/C25H25FN2O4.CH4/c1-2-31-25(30)21-4-3-10-28(21)11-9-15-5-7-18-16(12-15)14-32-23(18)22-19-13-17(26)6-8-20(19)27-24(22)29;/h5-8,12-13,21H,2-4,9-11,14H2,1H3,(H,27,29);1H4/b23-22+;/t21-;/m0./s1.
What are the key properties of ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane?
ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane has a molecular weight of 452.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(1E)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]ethyl]pyrrolidine-2-carboxylate;methane is sourced from PubChem (CID 161016921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).