ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate

C22H32N2O4 — CID 143445392

IUPACethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2nc(OC)ccc2n1C
InChIInChI=1S/C22H32N2O4/c1-9-28-20(26)22(5,6)12-15-18(16(25)13-21(2,3)4)19-14(24(15)7)10-11-17(23-19)27-8/h10-11H,9,12-13H2,1-8H3
InChIKeyGFMNFTZDQYWELK-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.33
Rot. Bonds7

About ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate

ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate (PubChem CID 143445392) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
PubChem CID143445392
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nameethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2nc(OC)ccc2n1C
InChIInChI=1S/C22H32N2O4/c1-9-28-20(26)22(5,6)12-15-18(16(25)13-21(2,3)4)19-14(24(15)7)10-11-17(23-19)27-8/h10-11H,9,12-13H2,1-8H3
InChIKeyGFMNFTZDQYWELK-UHFFFAOYSA-N
XLogP4.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

3,3-dimethylbutanoyl chloride;ethyl 3-[1-[(4-chlorophenyl)methyl]-3-(3,3-dimethylbutanoyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate
CID 158826693
ethyl 5-methoxy-1-methylpyrrolo[3,2-b]pyridine-2-carboxylate
CID 10489867
ethyl 2-(aminomethyl)-2-[(6-methoxy-2-pyridinyl)methyl]butanoate
CID 106487661
dimethyl 2-methoxy-5-methylpyrido[3,2-b]indole-8,9-dicarboxylate
CID 10544249
tert-butyl 2-ethenyl-3-(2-ethoxy-2-oxoethyl)-5-methoxypyrrolo[3,2-b]pyridine-1-carboxylate
CID 90281270
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate
CID 87522904
ethyl 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxyindol-2-yl]-2,2-dimethylpropanoate
CID 19935666
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 2-[2-(6-methoxy-2-pyridinyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 103347819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate (CID 143445392) is ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(C(=O)CC(C)(C)C)c2nc(OC)ccc2n1C.
What is the InChIKey of ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The InChIKey is GFMNFTZDQYWELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-9-28-20(26)22(5,6)12-15-18(16(25)13-21(2,3)4)19-14(24(15)7)10-11-17(23-19)27-8/h10-11H,9,12-13H2,1-8H3.
What are the key properties of ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate?
ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 388.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,3-dimethylbutanoyl)-5-methoxy-1-methylpyrrolo[3,2-b]pyridin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 143445392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).