4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C22H16BrN3O — CID 175996054

IUPAC4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3C(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrN3O/c23-18-7-3-15(4-8-18)11-22(27)26-10-9-19-20(13-25-14-21(19)26)17-5-1-16(12-24)2-6-17/h1-8,13-14H,9-11H2
InChIKeyJXAWZTXARVKPQW-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.51
Rot. Bonds3

About 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 175996054) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID175996054
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3C(=O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H16BrN3O/c23-18-7-3-15(4-8-18)11-22(27)26-10-9-19-20(13-25-14-21(19)26)17-5-1-16(12-24)2-6-17/h1-8,13-14H,9-11H2
InChIKeyJXAWZTXARVKPQW-UHFFFAOYSA-N
XLogP4.51
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[4-[2-(4-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995863
4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061
4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996091
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[4-[2-(3-methylphenyl)acetyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995818
4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 175996107
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995830
4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
CID 115772163

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 175996054) is 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2CCN3C(=O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is JXAWZTXARVKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c23-18-7-3-15(4-8-18)11-22(27)26-10-9-19-20(13-25-14-21(19)26)17-5-1-16(12-24)2-6-17/h1-8,13-14H,9-11H2.
What are the key properties of 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 418.29 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 175996054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).