ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C26H26N2O3 — CID 126204039

IUPACethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(CC)c4ccccc43)c2C)cc1
InChIInChI=1S/C26H26N2O3/c1-5-27-24-10-8-7-9-22(24)23(25(27)29)16-20-15-17(3)28(18(20)4)21-13-11-19(12-14-21)26(30)31-6-2/h7-16H,5-6H2,1-4H3/b23-16+
InChIKeyPLDZNQKDTLTRRL-XQNSMLJCSA-N
MW414.51 g/mol
LogP5.18
Rot. Bonds5

About ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126204039) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID126204039
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Nameethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(CC)c4ccccc43)c2C)cc1
InChIInChI=1S/C26H26N2O3/c1-5-27-24-10-8-7-9-22(24)23(25(27)29)16-20-15-17(3)28(18(20)4)21-13-11-19(12-14-21)26(30)31-6-2/h7-16H,5-6H2,1-4H3/b23-16+
InChIKeyPLDZNQKDTLTRRL-XQNSMLJCSA-N
XLogP5.18
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
ethyl 4-[3-[(Z)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2186568
ethyl 4-[3-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 50872161
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124533036
(3E)-3-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethylindol-2-one
CID 126204997
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
1-ethyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylidene]indol-2-one
CID 951638
methyl 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-(4-ethoxycarbonylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4033799
(3Z)-3-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylpropyl)indol-2-one
CID 126116199
methyl (4Z)-1-(4-ethoxycarbonylphenyl)-4-[[1-(2-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065952
ethyl 4-[3-[(Z)-(1-benzyl-2-butyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973029
methyl 2-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126213812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126204039) is ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(CC)c4ccccc43)c2C)cc1.
What is the InChIKey of ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is PLDZNQKDTLTRRL-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-5-27-24-10-8-7-9-22(24)23(25(27)29)16-20-15-17(3)28(18(20)4)21-13-11-19(12-14-21)26(30)31-6-2/h7-16H,5-6H2,1-4H3/b23-16+.
What are the key properties of ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 414.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(E)-(1-ethyl-2-oxoindol-3-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126204039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).