methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate

C23H21FN2O4 — CID 68995971

IUPACmethyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H21FN2O4/c1-29-23(28)19-3-2-8-26(19)11-13-4-6-16-14(9-13)12-30-21(16)20-17-10-15(24)5-7-18(17)25-22(20)27/h4-7,9-10,19H,2-3,8,11-12H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyCRRKGTMVSVMONN-IBGZPJMESA-N
MW408.43 g/mol
LogP3.31
Rot. Bonds3

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

methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 68995971) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID68995971
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Namemethyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C23H21FN2O4/c1-29-23(28)19-3-2-8-26(19)11-13-4-6-16-14(9-13)12-30-21(16)20-17-10-15(24)5-7-18(17)25-22(20)27/h4-7,9-10,19H,2-3,8,11-12H2,1H3,(H,25,27)/t19-/m0/s1
InChIKeyCRRKGTMVSVMONN-IBGZPJMESA-N
XLogP3.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate (CID 68995971) is methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is CRRKGTMVSVMONN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-29-23(28)19-3-2-8-26(19)11-13-4-6-16-14(9-13)12-30-21(16)20-17-10-15(24)5-7-18(17)25-22(20)27/h4-7,9-10,19H,2-3,8,11-12H2,1H3,(H,25,27)/t19-/m0/s1.
What are the key properties of methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68995971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).