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

C24H24N2O4 — CID 68995811

IUPACethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C24H24N2O4/c1-2-29-24(28)20-8-5-11-26(20)13-15-9-10-17-16(12-15)14-30-22(17)21-18-6-3-4-7-19(18)25-23(21)27/h3-4,6-7,9-10,12,20H,2,5,8,11,13-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyOOVFAOAPGDXAGF-FQEVSTJZSA-N
MW404.47 g/mol
LogP3.56
Rot. Bonds4

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

ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 68995811) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID68995811
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21
InChIInChI=1S/C24H24N2O4/c1-2-29-24(28)20-8-5-11-26(20)13-15-9-10-17-16(12-15)14-30-22(17)21-18-6-3-4-7-19(18)25-23(21)27/h3-4,6-7,9-10,12,20H,2,5,8,11,13-14H2,1H3,(H,25,27)/t20-/m0/s1
InChIKeyOOVFAOAPGDXAGF-FQEVSTJZSA-N
XLogP3.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.56
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 ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate (CID 68995811) is ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is OOVFAOAPGDXAGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-2-29-24(28)20-8-5-11-26(20)13-15-9-10-17-16(12-15)14-30-22(17)21-18-6-3-4-7-19(18)25-23(21)27/h3-4,6-7,9-10,12,20H,2,5,8,11,13-14H2,1H3,(H,25,27)/t20-/m0/s1.
What are the key properties of ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[1-(2-oxo-1H-indol-3-ylidene)-3H-2-benzofuran-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68995811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).