6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile

C24H18BrN3O — CID 1069574

IUPAC6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccc(Br)cc3)c2c1-c1ccccc1
InChIInChI=1S/C24H18BrN3O/c1-14-21(16(3)29)22(17-7-5-4-6-8-17)24-23(27-14)20(13-26)15(2)28(24)19-11-9-18(25)10-12-19/h4-12H,1-3H3
InChIKeyOURUMQFGSQPXBG-UHFFFAOYSA-N
MW444.33 g/mol
LogP6.15
Rot. Bonds3

About 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile

6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 1069574) has the molecular formula C24H18BrN3O and a molecular weight of 444.33 g/mol. Its IUPAC name is 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile
PubChem CID1069574
Molecular FormulaC24H18BrN3O
Molecular Weight444.33 g/mol
Exact Mass443.06
IUPAC Name6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile
SMILESCC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccc(Br)cc3)c2c1-c1ccccc1
InChIInChI=1S/C24H18BrN3O/c1-14-21(16(3)29)22(17-7-5-4-6-8-17)24-23(27-14)20(13-26)15(2)28(24)19-11-9-18(25)10-12-19/h4-12H,1-3H3
InChIKeyOURUMQFGSQPXBG-UHFFFAOYSA-N
XLogP6.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile (CID 1069574) is 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile is CC(=O)c1c(C)nc2c(C#N)c(C)n(-c3ccc(Br)cc3)c2c1-c1ccccc1.
What is the InChIKey of 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile?
The InChIKey is OURUMQFGSQPXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O/c1-14-21(16(3)29)22(17-7-5-4-6-8-17)24-23(27-14)20(13-26)15(2)28(24)19-11-9-18(25)10-12-19/h4-12H,1-3H3.
What are the key properties of 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile?
6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 444.33 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-1-(4-bromophenyl)-2,5-dimethyl-7-phenylpyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 1069574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).