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

C18H22N2O4 — CID 122452394

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

ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452394) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• PubChem CID: 122452394
• Molecular Formula: C18H22N2O4
• Molecular Weight: 330.38 g/mol
• Exact Mass: 330.16
• IUPAC Name: ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(C#CC(C)(C)CO)c12
• InChI: InChI=1S/C18H22N2O4/c1-6-24-17(23)13-11(2)19-15-14(13)12(9-20(5)16(15)22)7-8-18(3,4)10-21/h9,19,21H,6,10H2,1-5H3
• InChIKey: RRADORFIVQOOCS-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.38
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452394) is ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-(4-hydroxy-3,3-dimethylbut-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)(C)CO)c12.

What is the InChIKey of ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

The InChIKey is RRADORFIVQOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-6-24-17(23)13-11(2)19-15-14(13)12(9-20(5)16(15)22)7-8-18(3,4)10-21/h9,19,21H,6,10H2,1-5H3.

What are the key properties of ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?

ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).