1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole

C23H20BrClN2 — CID 177473619

IUPAC1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole
SMILESCc1ccc(C)n1-c1c(Cl)cc(-n2c(C)ccc2-c2ccccc2)cc1Br
InChIInChI=1S/C23H20BrClN2/c1-15-9-10-16(2)26(15)23-20(24)13-19(14-21(23)25)27-17(3)11-12-22(27)18-7-5-4-6-8-18/h4-14H,1-3H3
InChIKeyTVRGKESPPQRFPP-UHFFFAOYSA-N
MW439.78 g/mol
LogP7.28
Rot. Bonds3

About 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole

1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole (PubChem CID 177473619) has the molecular formula C23H20BrClN2 and a molecular weight of 439.78 g/mol. Its IUPAC name is 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole.

Molecular Properties

Compound Name1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole
PubChem CID177473619
Molecular FormulaC23H20BrClN2
Molecular Weight439.78 g/mol
Exact Mass438.05
IUPAC Name1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole
SMILESCc1ccc(C)n1-c1c(Cl)cc(-n2c(C)ccc2-c2ccccc2)cc1Br
InChIInChI=1S/C23H20BrClN2/c1-15-9-10-16(2)26(15)23-20(24)13-19(14-21(23)25)27-17(3)11-12-22(27)18-7-5-4-6-8-18/h4-14H,1-3H3
InChIKeyTVRGKESPPQRFPP-UHFFFAOYSA-N
XLogP7.28
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.78
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole?
The IUPAC name of 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole (CID 177473619) is 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole.
What is the SMILES notation for 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole?
The canonical SMILES for 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole is Cc1ccc(C)n1-c1c(Cl)cc(-n2c(C)ccc2-c2ccccc2)cc1Br.
What is the InChIKey of 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole?
The InChIKey is TVRGKESPPQRFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN2/c1-15-9-10-16(2)26(15)23-20(24)13-19(14-21(23)25)27-17(3)11-12-22(27)18-7-5-4-6-8-18/h4-14H,1-3H3.
What are the key properties of 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole?
1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole has a molecular weight of 439.78 g/mol, XLogP of 7.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-chloro-4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methyl-5-phenylpyrrole is sourced from PubChem (CID 177473619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).