ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

C17H17N3O3 — CID 53378893

IUPACethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncccc32)c1C
InChIInChI=1S/C17H17N3O3/c1-4-23-17(22)14-9(2)13(19-10(14)3)8-12-11-6-5-7-18-15(11)20-16(12)21/h5-8,19H,4H2,1-3H3,(H,18,20,21)/b12-8-
InChIKeySFUKRUVPTZDCGH-WQLSENKSSA-N
MW311.34 g/mol
LogP2.70
Rot. Bonds3

About ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 53378893) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID53378893
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Nameethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncccc32)c1C
InChIInChI=1S/C17H17N3O3/c1-4-23-17(22)14-9(2)13(19-10(14)3)8-12-11-6-5-7-18-15(11)20-16(12)21/h5-8,19H,4H2,1-3H3,(H,18,20,21)/b12-8-
InChIKeySFUKRUVPTZDCGH-WQLSENKSSA-N
XLogP2.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 53378893) is ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ncccc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is SFUKRUVPTZDCGH-WQLSENKSSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-4-23-17(22)14-9(2)13(19-10(14)3)8-12-11-6-5-7-18-15(11)20-16(12)21/h5-8,19H,4H2,1-3H3,(H,18,20,21)/b12-8-.
What are the key properties of ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(Z)-(2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53378893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).