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

C22H18ClN3O5 — CID 86766020

IUPAC2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCOCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl
InChIInChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,18H,9-10H2,1H3,(H,24,25)/b17-11-,26-21-
InChIKeyOUXAQHSZFYCWLZ-ZFHJPSSFSA-N
MW439.86 g/mol
LogP3.69
Rot. Bonds6

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

2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766020) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766020
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCOCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl
InChIInChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,18H,9-10H2,1H3,(H,24,25)/b17-11-,26-21-
InChIKeyOUXAQHSZFYCWLZ-ZFHJPSSFSA-N
XLogP3.69
TPSA102.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766020) is 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is COCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccccc1Cl.
What is the InChIKey of 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is OUXAQHSZFYCWLZ-ZFHJPSSFSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-29-9-10-30-22(28)18-19(27)17(11-13-12-25-20-14(13)5-4-8-24-20)31-21(18)26-16-7-3-2-6-15(16)23/h2-8,11-12,18H,9-10H2,1H3,(H,24,25)/b17-11-,26-21-.
What are the key properties of 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 439.86 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).