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

C18H16BrN3 — CID 10641825

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H16BrN3/c1-11(2)13-5-7-17(16(19)8-13)22-10-14(9-20)15-6-4-12(3)21-18(15)22/h4-8,10-11H,1-3H3
InChIKeyRIRFTBCYCYBZNQ-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.09
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10641825) has the molecular formula C18H16BrN3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10641825
Molecular FormulaC18H16BrN3
Molecular Weight354.25 g/mol
Exact Mass353.05
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H16BrN3/c1-11(2)13-5-7-17(16(19)8-13)22-10-14(9-20)15-6-4-12(3)21-18(15)22/h4-8,10-11H,1-3H3
InChIKeyRIRFTBCYCYBZNQ-UHFFFAOYSA-N
XLogP5.09
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.09
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-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10641825) is 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is RIRFTBCYCYBZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3/c1-11(2)13-5-7-17(16(19)8-13)22-10-14(9-20)15-6-4-12(3)21-18(15)22/h4-8,10-11H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 354.25 g/mol, XLogP of 5.09, 2 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-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10641825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).