1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile

C24H20BrN3 — CID 10502734

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C24H20BrN3/c1-15(2)18-9-10-22(21(25)12-18)28-14-19(13-26)23-20(11-16(3)27-24(23)28)17-7-5-4-6-8-17/h4-12,14-15H,1-3H3
InChIKeyIZPTWDGBBSSUFN-UHFFFAOYSA-N
MW430.35 g/mol
LogP6.76
Rot. Bonds3

About 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile

1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10502734) has the molecular formula C24H20BrN3 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10502734
Molecular FormulaC24H20BrN3
Molecular Weight430.35 g/mol
Exact Mass429.08
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C24H20BrN3/c1-15(2)18-9-10-22(21(25)12-18)28-14-19(13-26)23-20(11-16(3)27-24(23)28)17-7-5-4-6-8-17/h4-12,14-15H,1-3H3
InChIKeyIZPTWDGBBSSUFN-UHFFFAOYSA-N
XLogP6.76
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10502734) is 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is IZPTWDGBBSSUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3/c1-15(2)18-9-10-22(21(25)12-18)28-14-19(13-26)23-20(11-16(3)27-24(23)28)17-7-5-4-6-8-17/h4-12,14-15H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 430.35 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-propan-2-ylphenyl)-6-methyl-4-phenylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10502734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).