ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C21H21N3O4 — CID 122452407

IUPACethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(O)c3cccnc3)c12
InChIInChI=1S/C21H21N3O4/c1-5-28-20(26)16-13(2)23-18-17(16)14(12-24(4)19(18)25)8-9-21(3,27)15-7-6-10-22-11-15/h6-7,10-12,23,27H,5H2,1-4H3
InChIKeyMFNGLUBWDRKYEC-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.01
Rot. Bonds3

About ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452407) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452407
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(O)c3cccnc3)c12
InChIInChI=1S/C21H21N3O4/c1-5-28-20(26)16-13(2)23-18-17(16)14(12-24(4)19(18)25)8-9-21(3,27)15-7-6-10-22-11-15/h6-7,10-12,23,27H,5H2,1-4H3
InChIKeyMFNGLUBWDRKYEC-UHFFFAOYSA-N
XLogP2.01
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452407) is ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(O)c3cccnc3)c12.
What is the InChIKey of ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is MFNGLUBWDRKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-5-28-20(26)16-13(2)23-18-17(16)14(12-24(4)19(18)25)8-9-21(3,27)15-7-6-10-22-11-15/h6-7,10-12,23,27H,5H2,1-4H3.
What are the key properties of ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-3-pyridin-3-ylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).