3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C22H18FN3O5 — CID 86766013

IUPAC3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESO=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O5/c23-14-4-6-15(7-5-14)26-21-18(22(29)30-10-2-9-27)19(28)17(31-21)11-13-12-25-20-16(13)3-1-8-24-20/h1,3-8,11-12,18,27H,2,9-10H2,(H,24,25)/b17-11-,26-21-
InChIKeyJQXHDICOMOIFEC-ZFHJPSSFSA-N
MW423.40 g/mol
LogP2.91
Rot. Bonds6

About 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766013) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Name3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766013
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESO=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O5/c23-14-4-6-15(7-5-14)26-21-18(22(29)30-10-2-9-27)19(28)17(31-21)11-13-12-25-20-16(13)3-1-8-24-20/h1,3-8,11-12,18,27H,2,9-10H2,(H,24,25)/b17-11-,26-21-
InChIKeyJQXHDICOMOIFEC-ZFHJPSSFSA-N
XLogP2.91
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766009
(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
CID 86766010
2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766014
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-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766017
ethyl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766018
2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766020
(2Z)-5-cycloheptylimino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 86766021
(2Z)-5-(4-fluoro-2-methylphenyl)imino-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolan-3-one
CID 86766022
propan-2-yl (2Z,5Z)-2-morpholin-4-ylimino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
CID 86766025
ethyl (2E,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate
CID 86766026
ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate
CID 122196897

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766013) is 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is O=C(OCCCO)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1.
What is the InChIKey of 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is JQXHDICOMOIFEC-ZFHJPSSFSA-N. The full InChI is InChI=1S/C22H18FN3O5/c23-14-4-6-15(7-5-14)26-21-18(22(29)30-10-2-9-27)19(28)17(31-21)11-13-12-25-20-16(13)3-1-8-24-20/h1,3-8,11-12,18,27H,2,9-10H2,(H,24,25)/b17-11-,26-21-.
What are the key properties of 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl (5Z)-2-(4-fluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).