ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate

C18H19FN2O3 — CID 91185752

IUPACethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(F)c(C)c1)C=CCN2O
InChIInChI=1S/C18H19FN2O3/c1-3-24-18(22)17-10-16-15(5-4-8-21(16)23)20(17)11-13-6-7-14(19)12(2)9-13/h4-7,9-10,23H,3,8,11H2,1-2H3
InChIKeyHLNYYPNZVNDEOZ-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.38
Rot. Bonds4

About ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 91185752) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID91185752
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Nameethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccc(F)c(C)c1)C=CCN2O
InChIInChI=1S/C18H19FN2O3/c1-3-24-18(22)17-10-16-15(5-4-8-21(16)23)20(17)11-13-6-7-14(19)12(2)9-13/h4-7,9-10,23H,3,8,11H2,1-2H3
InChIKeyHLNYYPNZVNDEOZ-UHFFFAOYSA-N
XLogP3.38
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[(benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylate
CID 44568498
Ethyl 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 16193858
ethyl 1-benzyl-5-methyl-1H-pyrrole-2-carboxylate
CID 10728935
Methyl 1-methyl-3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 138965101
Methyl 4-amino-1-methyl-3-phenyl-5-(trifluoromethyl)pyrrole-2-carboxylate
CID 138965102
Ethyl 4-(4-fluorophenyl)-5-methylpyrido[3,2-b]indole-2-carboxylate
CID 166440716
Ethyl 3,5-dimethyl-1-(phenylmethoxymethyl)pyrrole-2-carboxylate
CID 14469302
Ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-5-oxo-4-phenylpyrrolo[3,2-b]pyridine-2-carboxylate
CID 9978550
1h-Pyrrolo[3,2-b]pyridine-2-carboxylic acid,1-[(3-chloro-4-fluorophenyl)methyl]-4,5-dihydro-5-oxo-4-phenyl-,ethyl ester
CID 10365061
Ethyl 3-(4-fluorophenyl)-5-phenyl-1-propan-2-ylpyrrole-2-carboxylate
CID 14770458
Ethyl 5-fluoro-1-[(6-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979238
ethyl 1-[(2-fluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-b]pyridine-2-carboxylate
CID 25225844

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate (CID 91185752) is ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccc(F)c(C)c1)C=CCN2O.
What is the InChIKey of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is HLNYYPNZVNDEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-3-24-18(22)17-10-16-15(5-4-8-21(16)23)20(17)11-13-6-7-14(19)12(2)9-13/h4-7,9-10,23H,3,8,11H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxy-5H-pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 91185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).