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

C22H21FN2O4 — CID 122452333

IUPAC(2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1F
InChIInChI=1S/C22H21FN2O4/c1-13-17(21(27)29-12-15-7-5-6-8-16(15)23)18-14(9-10-22(2,3)28)11-25(4)20(26)19(18)24-13/h5-8,11,24,28H,12H2,1-4H3
InChIKeySAKYLTWEJWVZAV-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.79
Rot. Bonds3

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

(2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452333) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452333
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1F
InChIInChI=1S/C22H21FN2O4/c1-13-17(21(27)29-12-15-7-5-6-8-16(15)23)18-14(9-10-22(2,3)28)11-25(4)20(26)19(18)24-13/h5-8,11,24,28H,12H2,1-4H3
InChIKeySAKYLTWEJWVZAV-UHFFFAOYSA-N
XLogP2.79
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.79
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 (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452333) is (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is Cc1[nH]c2c(=O)n(C)cc(C#CC(C)(C)O)c2c1C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is SAKYLTWEJWVZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-13-17(21(27)29-12-15-7-5-6-8-16(15)23)18-14(9-10-22(2,3)28)11-25(4)20(26)19(18)24-13/h5-8,11,24,28H,12H2,1-4H3.
What are the key properties of (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
(2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).