ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

C20H28N2O3 — CID 142589918

IUPACethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)n(CC2CCC(=O)CC2)c2ncccc12
InChIInChI=1S/C18H22N2O3.C2H6/c1-3-23-18(22)16-12(2)20(17-15(16)5-4-10-19-17)11-13-6-8-14(21)9-7-13;1-2/h4-5,10,13H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyZHLABYGKRJPHSN-UHFFFAOYSA-N
MW344.46 g/mol
LogP4.31
Rot. Bonds4

About ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate

ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 142589918) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID142589918
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nameethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC.CCOC(=O)c1c(C)n(CC2CCC(=O)CC2)c2ncccc12
InChIInChI=1S/C18H22N2O3.C2H6/c1-3-23-18(22)16-12(2)20(17-15(16)5-4-10-19-17)11-13-6-8-14(21)9-7-13;1-2/h4-5,10,13H,3,6-9,11H2,1-2H3;1-2H3
InChIKeyZHLABYGKRJPHSN-UHFFFAOYSA-N
XLogP4.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 142589954
ethyl 1-[1-(4-hydroxycyclohexyl)ethyl]-2-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 166666514
ethyl 1-ethyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54696180
ethyl 1-acetyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54710474
ethyl 4-amino-2-oxo-1-prop-2-ynyl-1,8-naphthyridine-3-carboxylate
CID 54210099
ethyl 1-(4-aminocyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70240562
ethyl 2,5-dimethylpyrazolo[1,5-a][1,8]naphthyridine-3-carboxylate
CID 102144493
ethyl 1-[(3-hydroxy-3-methylcyclobutyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 129231370
ethyl 2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 168899835
ethyl 4-oxo-1-pyridin-3-yl-1,8-naphthyridine-3-carboxylate
CID 12972530
ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66850701
ethyl 4-morpholin-4-yl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 70596773

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate (CID 142589918) is ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is CC.CCOC(=O)c1c(C)n(CC2CCC(=O)CC2)c2ncccc12.
What is the InChIKey of ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is ZHLABYGKRJPHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C2H6/c1-3-23-18(22)16-12(2)20(17-15(16)5-4-10-19-17)11-13-6-8-14(21)9-7-13;1-2/h4-5,10,13H,3,6-9,11H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate?
ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methyl-1-[(4-oxocyclohexyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 142589918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).