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

C19H22N2O4 — CID 122452239

IUPACethyl 4-(3-cyclopropyl-3-hydroxybut-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)C3CC3)c12
InChIInChI=1S/C19H22N2O4/c1-5-25-18(23)14-11(2)20-16-15(14)12(10-21(4)17(16)22)8-9-19(3,24)13-6-7-13/h10,13,20,24H,5-7H2,1-4H3
InChIKeyZTRBROBBXVORHK-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.86
Rot. Bonds3

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

ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452239) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452239
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-(3-cyclopropyl-3-hydroxybut-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)C3CC3)c12
InChIInChI=1S/C19H22N2O4/c1-5-25-18(23)14-11(2)20-16-15(14)12(10-21(4)17(16)22)8-9-19(3,24)13-6-7-13/h10,13,20,24H,5-7H2,1-4H3
InChIKeyZTRBROBBXVORHK-UHFFFAOYSA-N
XLogP1.86
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452239) is ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-cyclopropyl-3-hydroxybut-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)C3CC3)c12.
What is the InChIKey of ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZTRBROBBXVORHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-5-25-18(23)14-11(2)20-16-15(14)12(10-21(4)17(16)22)8-9-19(3,24)13-6-7-13/h10,13,20,24H,5-7H2,1-4H3.
What are the key properties of ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).