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

C17H16BrClN2 — CID 10832559

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine
SMILESCc1cc(Cl)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C17H16BrClN2/c1-10(2)12-4-5-16(14(18)9-12)21-7-6-13-15(19)8-11(3)20-17(13)21/h4-10H,1-3H3
InChIKeyPUXGFALKNTZHGS-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.87
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine (PubChem CID 10832559) has the molecular formula C17H16BrClN2 and a molecular weight of 363.69 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine
PubChem CID10832559
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine
SMILESCc1cc(Cl)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C17H16BrClN2/c1-10(2)12-4-5-16(14(18)9-12)21-7-6-13-15(19)8-11(3)20-17(13)21/h4-10H,1-3H3
InChIKeyPUXGFALKNTZHGS-UHFFFAOYSA-N
XLogP5.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.69
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine (CID 10832559) is 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine is Cc1cc(Cl)c2ccn(-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?
The InChIKey is PUXGFALKNTZHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-10(2)12-4-5-16(14(18)9-12)21-7-6-13-15(19)8-11(3)20-17(13)21/h4-10H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine?
1-(2-bromo-4-propan-2-ylphenyl)-4-chloro-6-methylpyrrolo[2,3-b]pyridine has a molecular weight of 363.69 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 10832559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).