3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one

C16H15BrN2O — CID 121190953

IUPAC3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1Cc2cccnc2C1
InChIInChI=1S/C16H15BrN2O/c17-14-6-2-1-4-12(14)7-8-16(20)19-10-13-5-3-9-18-15(13)11-19/h1-6,9H,7-8,10-11H2
InChIKeyWZYLWAXRYJSECZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.32
Rot. Bonds3

About 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one

3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one (PubChem CID 121190953) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
PubChem CID121190953
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1Cc2cccnc2C1
InChIInChI=1S/C16H15BrN2O/c17-14-6-2-1-4-12(14)7-8-16(20)19-10-13-5-3-9-18-15(13)11-19/h1-6,9H,7-8,10-11H2
InChIKeyWZYLWAXRYJSECZ-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one (CID 121190953) is 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one is O=C(CCc1ccccc1Br)N1Cc2cccnc2C1.
What is the InChIKey of 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
The InChIKey is WZYLWAXRYJSECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-14-6-2-1-4-12(14)7-8-16(20)19-10-13-5-3-9-18-15(13)11-19/h1-6,9H,7-8,10-11H2.
What are the key properties of 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one?
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 121190953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).