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

C18H15BrClN3 — CID 10739049

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H15BrClN3/c1-10(2)12-4-5-15(14(19)7-12)23-9-13(8-21)17-11(3)6-16(20)22-18(17)23/h4-7,9-10H,1-3H3
InChIKeyQHJTVYSIDYDLIS-UHFFFAOYSA-N
MW388.70 g/mol
LogP5.74
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10739049) has the molecular formula C18H15BrClN3 and a molecular weight of 388.70 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10739049
Molecular FormulaC18H15BrClN3
Molecular Weight388.70 g/mol
Exact Mass387.01
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H15BrClN3/c1-10(2)12-4-5-15(14(19)7-12)23-9-13(8-21)17-11(3)6-16(20)22-18(17)23/h4-7,9-10H,1-3H3
InChIKeyQHJTVYSIDYDLIS-UHFFFAOYSA-N
XLogP5.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2-Bromo-4-isopropylphenyl)-4,6-dimethyl-7-azaindole
CID 10497535
1-(2-Bromo-4-isopropylphenyl)-3-cyano-6-methyl-4-phenyl-7-azaindole
CID 10502734
1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 10644018
1-(2-Bromo-4-isopropylphenyl)-6-chloro-4-methyl-7-azaindole
CID 10666432
1-(2-Bromo-4-isopropylphenyl)-3-cyano-4,6-dimethyl-7-azaindole
CID 10737736
1-(2-Bromo-4-isopropylphenyl)-6-methyl-7-azaindole
CID 10782556
1-(2-Bromo-4-isopropylphenyl)-6-methyl-4-phenyl-7-azaindole
CID 10787443
1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine
CID 10832559
1-(2-Bromo-4-isopropyl-phenyl)-6-methyl-4-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 10551027
1-(2-Bromo-4-isopropylphenyl)-3-cyano-6-methyl-7-azaindole
CID 10641825
2-(3-Bromophenyl)-3-[(3-chlorophenyl)methyl]-6-methylimidazo[1,2-a]pyridine
CID 51359814
3-Benzyl-2-(3-bromophenyl)-6-chloroimidazo[1,2-a]pyridine
CID 51360057

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10739049) is 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(Cl)nc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is QHJTVYSIDYDLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3/c1-10(2)12-4-5-15(14(19)7-12)23-9-13(8-21)17-11(3)6-16(20)22-18(17)23/h4-7,9-10H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 388.70 g/mol, XLogP of 5.74, 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-chloro-4-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10739049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).