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

C18H15BrClN3 — CID 10644018

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H15BrClN3/c1-10(2)12-4-5-16(14(19)7-12)23-9-13(8-21)17-15(20)6-11(3)22-18(17)23/h4-7,9-10H,1-3H3
InChIKeyPRRTYZKNYJKSNF-UHFFFAOYSA-N
MW388.70 g/mol
LogP5.74
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 10644018) 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)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID10644018
Molecular FormulaC18H15BrClN3
Molecular Weight388.70 g/mol
Exact Mass387.01
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H15BrClN3/c1-10(2)12-4-5-16(14(19)7-12)23-9-13(8-21)17-15(20)6-11(3)22-18(17)23/h4-7,9-10H,1-3H3
InChIKeyPRRTYZKNYJKSNF-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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile (CID 10644018) is 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PRRTYZKNYJKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3/c1-10(2)12-4-5-16(14(19)7-12)23-9-13(8-21)17-15(20)6-11(3)22-18(17)23/h4-7,9-10H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile?
1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-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)-4-chloro-6-methylpyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 10644018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).