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

C23H20FN3O6 — CID 123899060

IUPACethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)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(OCCO)cc1F
InChIInChI=1S/C23H20FN3O6/c1-2-31-23(30)19-20(29)18(10-13-12-26-21-15(13)4-3-7-25-21)33-22(19)27-17-6-5-14(11-16(17)24)32-9-8-28/h3-7,10-12,19,28H,2,8-9H2,1H3,(H,25,26)/b18-10-,27-22-
InChIKeyFUNYYQQKXCOZRQ-SUWAOERJSA-N
MW453.43 g/mol
LogP2.92
Rot. Bonds7

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

ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 123899060) has the molecular formula C23H20FN3O6 and a molecular weight of 453.43 g/mol. Its IUPAC name is ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID123899060
Molecular FormulaC23H20FN3O6
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Nameethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)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(OCCO)cc1F
InChIInChI=1S/C23H20FN3O6/c1-2-31-23(30)19-20(29)18(10-13-12-26-21-15(13)4-3-7-25-21)33-22(19)27-17-6-5-14(11-16(17)24)32-9-8-28/h3-7,10-12,19,28H,2,8-9H2,1H3,(H,25,26)/b18-10-,27-22-
InChIKeyFUNYYQQKXCOZRQ-SUWAOERJSA-N
XLogP2.92
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
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-[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-methyl-4-(pyridin-2-ylmethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123680977
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-(2-methoxyphenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123204057
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
3-hydroxypropyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123783691
propan-2-yl (5Z)-2-(dimethylhydrazinylidene)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 123442335
ethyl (E)-2-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoate
CID 104503426
(2Z)-5-[(2,6-dimethyl-3-pyridinyl)imino]-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123525534
ethyl N-(1H-pyrrolo[2,3-b]pyridin-3-yl)carbamate
CID 141399754
(2Z)-5-cyclopropylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 123382085

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 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) is ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)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-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)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(OCCO)cc1F.
What is the InChIKey of ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is FUNYYQQKXCOZRQ-SUWAOERJSA-N. The full InChI is InChI=1S/C23H20FN3O6/c1-2-31-23(30)19-20(29)18(10-13-12-26-21-15(13)4-3-7-25-21)33-22(19)27-17-6-5-14(11-16(17)24)32-9-8-28/h3-7,10-12,19,28H,2,8-9H2,1H3,(H,25,26)/b18-10-,27-22-.
What are the key properties of ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 453.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 123899060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).