ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C28H24N4O5 — CID 123680977

IUPACethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(OCc2ccccn2)cc1C
InChIInChI=1S/C28H24N4O5/c1-3-35-28(34)24-25(33)23(14-18-15-31-26-21(18)8-6-12-30-26)37-27(24)32-22-10-9-20(13-17(22)2)36-16-19-7-4-5-11-29-19/h4-15,24H,3,16H2,1-2H3,(H,30,31)/b23-14-,32-27-
InChIKeyUFYGVXFSFHDKJB-XOUNTWAASA-N
MW496.52 g/mol
LogP4.70
Rot. Bonds7

About ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 123680977) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID123680977
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Nameethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(OCc2ccccn2)cc1C
InChIInChI=1S/C28H24N4O5/c1-3-35-28(34)24-25(33)23(14-18-15-31-26-21(18)8-6-12-30-26)37-27(24)32-22-10-9-20(13-17(22)2)36-16-19-7-4-5-11-29-19/h4-15,24H,3,16H2,1-2H3,(H,30,31)/b23-14-,32-27-
InChIKeyUFYGVXFSFHDKJB-XOUNTWAASA-N
XLogP4.70
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-2-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123808239
ethyl (5Z)-2-[4-(2-hydroxyethylamino)-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766016
ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123899060
2-methoxyethyl (5Z)-2-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123608502
ethyl (5Z)-2-(2-hydroxypropylimino)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123378441
ethyl (5Z)-2-(4-nitrophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123475114
propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123442335
3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123783691
(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123525534
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
(2Z)-5-[(3-methylthiophen-2-yl)methylimino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 86766024
(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 123680977) is ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(OCc2ccccn2)cc1C.
What is the InChIKey of ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is UFYGVXFSFHDKJB-XOUNTWAASA-N. The full InChI is InChI=1S/C28H24N4O5/c1-3-35-28(34)24-25(33)23(14-18-15-31-26-21(18)8-6-12-30-26)37-27(24)32-22-10-9-20(13-17(22)2)36-16-19-7-4-5-11-29-19/h4-15,24H,3,16H2,1-2H3,(H,30,31)/b23-14-,32-27-.
What are the key properties of ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 123680977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).