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

C21H16ClN3O4 — CID 86766009

IUPACethyl (5Z)-2-(2-chlorophenyl)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\c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-13(12)6-5-9-23-19)29-20(17)25-15-8-4-3-7-14(15)22/h3-11,17H,2H2,1H3,(H,23,24)/b16-10-,25-20-
InChIKeyHMWBVXRIMOMPSB-YRPBBKCRSA-N
MW409.83 g/mol
LogP4.07
Rot. Bonds4

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

ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766009) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766009
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Nameethyl (5Z)-2-(2-chlorophenyl)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\c1ccccc1Cl
InChIInChI=1S/C21H16ClN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-13(12)6-5-9-23-19)29-20(17)25-15-8-4-3-7-14(15)22/h3-11,17H,2H2,1H3,(H,23,24)/b16-10-,25-20-
InChIKeyHMWBVXRIMOMPSB-YRPBBKCRSA-N
XLogP4.07
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766009) is ethyl (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 ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-(2-chlorophenyl)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\c1ccccc1Cl.
What is the InChIKey of ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is HMWBVXRIMOMPSB-YRPBBKCRSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-2-28-21(27)17-18(26)16(10-12-11-24-19-13(12)6-5-9-23-19)29-20(17)25-15-8-4-3-7-14(15)22/h3-11,17H,2H2,1H3,(H,23,24)/b16-10-,25-20-.
What are the key properties of ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 409.83 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-(2-chlorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).