1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone

C16H17BrN2O2 — CID 112533978

IUPAC1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3[nH]c(Br)cc3C2)c1
InChIInChI=1S/C16H17BrN2O2/c1-21-13-4-2-3-11(7-13)8-16(20)19-6-5-14-12(10-19)9-15(17)18-14/h2-4,7,9,18H,5-6,8,10H2,1H3
InChIKeyJDNKYVVHRLBPIM-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.91
Rot. Bonds3

About 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone

1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone (PubChem CID 112533978) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
PubChem CID112533978
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3[nH]c(Br)cc3C2)c1
InChIInChI=1S/C16H17BrN2O2/c1-21-13-4-2-3-11(7-13)8-16(20)19-6-5-14-12(10-19)9-15(17)18-14/h2-4,7,9,18H,5-6,8,10H2,1H3
InChIKeyJDNKYVVHRLBPIM-UHFFFAOYSA-N
XLogP2.91
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methoxyphenyl)-1-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
CID 112535627
2-(4-bromophenyl)-1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)ethanone
CID 112533974
1-(2-bromo-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone
CID 112536196
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(3-methoxyphenyl)-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 56942656
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-3-(dimethylamino)propan-1-one
CID 112533930
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-methoxyphenyl)-1-[2-[(2R)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92599423
1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 75442723
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone (CID 112533978) is 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCc3[nH]c(Br)cc3C2)c1.
What is the InChIKey of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone?
The InChIKey is JDNKYVVHRLBPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-21-13-4-2-3-11(7-13)8-16(20)19-6-5-14-12(10-19)9-15(17)18-14/h2-4,7,9,18H,5-6,8,10H2,1H3.
What are the key properties of 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone?
1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone has a molecular weight of 349.23 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 112533978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).