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

C16H18N2O4 — CID 122452533

IUPACethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C16H18N2O4/c1-5-22-15(20)11-8-17-13-12(11)10(6-7-16(2,3)21)9-18(4)14(13)19/h8-9,17,21H,5H2,1-4H3
InChIKeyPRYQHRRQQLCQDN-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.17
Rot. Bonds2

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

ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452533) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452533
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12
InChIInChI=1S/C16H18N2O4/c1-5-22-15(20)11-8-17-13-12(11)10(6-7-16(2,3)21)9-18(4)14(13)19/h8-9,17,21H,5H2,1-4H3
InChIKeyPRYQHRRQQLCQDN-UHFFFAOYSA-N
XLogP1.17
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.17
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-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452533) is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c12.
What is the InChIKey of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is PRYQHRRQQLCQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-5-22-15(20)11-8-17-13-12(11)10(6-7-16(2,3)21)9-18(4)14(13)19/h8-9,17,21H,5H2,1-4H3.
What are the key properties of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).