(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid

C19H13N3O4 — CID 86766010

IUPAC(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
SMILESO=C(O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1
InChIInChI=1S/C19H13N3O4/c23-16-14(9-11-10-21-17-13(11)7-4-8-20-17)26-18(15(16)19(24)25)22-12-5-2-1-3-6-12/h1-10,15H,(H,20,21)(H,24,25)/b14-9-,22-18-
InChIKeyDMZJUVZOSFGVHW-FJTDYCCXSA-N
MW347.33 g/mol
LogP2.93
Rot. Bonds3

About (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid

(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid (PubChem CID 86766010) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
PubChem CID86766010
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
SMILESO=C(O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1
InChIInChI=1S/C19H13N3O4/c23-16-14(9-11-10-21-17-13(11)7-4-8-20-17)26-18(15(16)19(24)25)22-12-5-2-1-3-6-12/h1-10,15H,(H,20,21)(H,24,25)/b14-9-,22-18-
InChIKeyDMZJUVZOSFGVHW-FJTDYCCXSA-N
XLogP2.93
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The IUPAC name of (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid (CID 86766010) is (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid.
What is the SMILES notation for (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The canonical SMILES for (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid is O=C(O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1.
What is the InChIKey of (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The InChIKey is DMZJUVZOSFGVHW-FJTDYCCXSA-N. The full InChI is InChI=1S/C19H13N3O4/c23-16-14(9-11-10-21-17-13(11)7-4-8-20-17)26-18(15(16)19(24)25)22-12-5-2-1-3-6-12/h1-10,15H,(H,20,21)(H,24,25)/b14-9-,22-18-.
What are the key properties of (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
(5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-oxo-2-phenylimino-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid is sourced from PubChem (CID 86766010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).