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

C19H18BrN3 — CID 10737736

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C19H18BrN3/c1-11(2)14-5-6-17(16(20)8-14)23-10-15(9-21)18-12(3)7-13(4)22-19(18)23/h5-8,10-11H,1-4H3
InChIKeyPIGVJMHCKKTORD-UHFFFAOYSA-N
MW368.28 g/mol
LogP5.40
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10737736) has the molecular formula C19H18BrN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10737736
Molecular FormulaC19H18BrN3
Molecular Weight368.28 g/mol
Exact Mass367.07
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(C)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C19H18BrN3/c1-11(2)14-5-6-17(16(20)8-14)23-10-15(9-21)18-12(3)7-13(4)22-19(18)23/h5-8,10-11H,1-4H3
InChIKeyPIGVJMHCKKTORD-UHFFFAOYSA-N
XLogP5.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.40
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)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10737736) is 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(C)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PIGVJMHCKKTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3/c1-11(2)14-5-6-17(16(20)8-14)23-10-15(9-21)18-12(3)7-13(4)22-19(18)23/h5-8,10-11H,1-4H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 368.28 g/mol, XLogP of 5.40, 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)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10737736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).