3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one

C17H17BrN2O2 — CID 167350481

IUPAC3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3ncc(Br)cc3C2(C)C)cc1
InChIInChI=1S/C17H17BrN2O2/c1-17(2)14-8-12(18)9-19-15(14)16(21)20(17)10-11-4-6-13(22-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyQWIQNDZMMIKTNW-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.74
Rot. Bonds3

About 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one

3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one (PubChem CID 167350481) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
PubChem CID167350481
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
SMILESCOc1ccc(CN2C(=O)c3ncc(Br)cc3C2(C)C)cc1
InChIInChI=1S/C17H17BrN2O2/c1-17(2)14-8-12(18)9-19-15(14)16(21)20(17)10-11-4-6-13(22-3)7-5-11/h4-9H,10H2,1-3H3
InChIKeyQWIQNDZMMIKTNW-UHFFFAOYSA-N
XLogP3.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
2-(2-chloro-5-fluoropyrimidin-4-yl)-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 171062884
7-bromo-1-[(4-methoxyphenyl)methyl]-1,5-naphthyridin-2-one
CID 67993011
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
CID 58563118
3-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridin-7-amine
CID 164934777
methyl 4-chloro-5-(2-chlorophenyl)-5-hydroxy-6-[(4-methoxyphenyl)methyl]-7-oxopyrrolo[3,4-b]pyridine-2-carboxylate
CID 166822249
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928352
1-[(5-bromo-3-pyridinyl)methyl]-5-methoxyindole-2,3-dione
CID 104798464
1-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372263
5-bromo-2-[(4-methoxyphenyl)methoxymethyl]-3-pyrrolidin-1-ylpyridine
CID 178070910
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one (CID 167350481) is 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one is COc1ccc(CN2C(=O)c3ncc(Br)cc3C2(C)C)cc1.
What is the InChIKey of 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
The InChIKey is QWIQNDZMMIKTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-17(2)14-8-12(18)9-19-15(14)16(21)20(17)10-11-4-6-13(22-3)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one?
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one has a molecular weight of 361.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 167350481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).