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

C17H16BrClN2 — CID 10666432

IUPAC1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine
SMILESCc1cc(Cl)nc2c1ccn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H16BrClN2/c1-10(2)12-4-5-15(14(18)9-12)21-7-6-13-11(3)8-16(19)20-17(13)21/h4-10H,1-3H3
InChIKeyPNGHDPQUCWMVKJ-UHFFFAOYSA-N
MW363.69 g/mol
LogP5.87
Rot. Bonds2

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

1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine (PubChem CID 10666432) 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)-6-chloro-4-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine
PubChem CID10666432
Molecular FormulaC17H16BrClN2
Molecular Weight363.69 g/mol
Exact Mass362.02
IUPAC Name1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine
SMILESCc1cc(Cl)nc2c1ccn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H16BrClN2/c1-10(2)12-4-5-15(14(18)9-12)21-7-6-13-11(3)8-16(19)20-17(13)21/h4-10H,1-3H3
InChIKeyPNGHDPQUCWMVKJ-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine (CID 10666432) is 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine is Cc1cc(Cl)nc2c1ccn2-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?
The InChIKey is PNGHDPQUCWMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2/c1-10(2)12-4-5-15(14(18)9-12)21-7-6-13-11(3)8-16(19)20-17(13)21/h4-10H,1-3H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-methylpyrrolo[2,3-b]pyridine?
1-(2-bromo-4-propan-2-ylphenyl)-6-chloro-4-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)-6-chloro-4-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10666432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).