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

C25H26N4O4 — CID 86766017

IUPACethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]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(CN(C)C)cc1C
InChIInChI=1S/C25H26N4O4/c1-5-32-25(31)21-22(30)20(12-17-13-27-23-18(17)7-6-10-26-23)33-24(21)28-19-9-8-16(11-15(19)2)14-29(3)4/h6-13,21H,5,14H2,1-4H3,(H,26,27)/b20-12-,28-24-
InChIKeyVKXJIAOZLNVIRZ-KHDOJOCFSA-N
MW446.51 g/mol
LogP3.78
Rot. Bonds6

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

ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766017) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766017
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Nameethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]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(CN(C)C)cc1C
InChIInChI=1S/C25H26N4O4/c1-5-32-25(31)21-22(30)20(12-17-13-27-23-18(17)7-6-10-26-23)33-24(21)28-19-9-8-16(11-15(19)2)14-29(3)4/h6-13,21H,5,14H2,1-4H3,(H,26,27)/b20-12-,28-24-
InChIKeyVKXJIAOZLNVIRZ-KHDOJOCFSA-N
XLogP3.78
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 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) is ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]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(CN(C)C)cc1C.
What is the InChIKey of ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is VKXJIAOZLNVIRZ-KHDOJOCFSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-5-32-25(31)21-22(30)20(12-17-13-27-23-18(17)7-6-10-26-23)33-24(21)28-19-9-8-16(11-15(19)2)14-29(3)4/h6-13,21H,5,14H2,1-4H3,(H,26,27)/b20-12-,28-24-.
What are the key properties of ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-[4-[(dimethylamino)methyl]-2-methylphenyl]imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).