[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

C23H18BrIN2O — CID 10745134

IUPAC[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(-c3ccc(I)cc3)c(Cc3ccc(Br)[nH]3)[nH]2)cc1
InChIInChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)21-13-19(15-6-8-17(25)9-7-15)20(27-21)12-18-10-11-22(24)26-18/h2-11,13,26-27H,12H2,1H3
InChIKeyAYIBJRHDMJFBCF-UHFFFAOYSA-N
MW545.22 g/mol
LogP6.51
Rot. Bonds5

About [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone

[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 10745134) has the molecular formula C23H18BrIN2O and a molecular weight of 545.22 g/mol. Its IUPAC name is [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID10745134
Molecular FormulaC23H18BrIN2O
Molecular Weight545.22 g/mol
Exact Mass543.96
IUPAC Name[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(-c3ccc(I)cc3)c(Cc3ccc(Br)[nH]3)[nH]2)cc1
InChIInChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)21-13-19(15-6-8-17(25)9-7-15)20(27-21)12-18-10-11-22(24)26-18/h2-11,13,26-27H,12H2,1H3
InChIKeyAYIBJRHDMJFBCF-UHFFFAOYSA-N
XLogP6.51
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.22
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-bromo-1H-indol-2-yl)-3-(1H-indol-2-yl)prop-2-en-1-one
CID 134137841
(4,5-Dibromo-1H-pyrrol-2-yl)(phenyl)methanone
CID 12915917
(E)-3-(6-bromo-1H-indol-2-yl)-1-(1H-indol-2-yl)prop-2-en-1-one
CID 134135053
Methanone, (3,5-diphenyl-1H-pyrrol-2-yl)phenyl-
CID 629610
Phenyl(5-phenyl-1H-pyrrol-2-yl)methanone
CID 13413078
(4-bromophenyl)-(3-methyl-1H-indol-2-yl)methanone
CID 57894275
(3-Methyl-1h-indol-2-yl)ketone
CID 67512895
2,2,2-trifluoro-1-[4-phenyl-5-(4-phenylphenyl)-1H-pyrrol-2-yl]ethanone
CID 71763965
[5-[1-(4-amino-2-fluorophenyl)ethyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
CID 23285741
5-(7-bromo-2-methyl-1H-indol-3-yl)-1-(5-fluoro-1H-indol-2-yl)pentan-1-one
CID 91052955
Methanone, [(phenylmethylene)di-1H-pyrrole-5,2-diyl]bis[phenyl-
CID 10765076
5-[(4,5-dibromo-1H-pyrrol-2-yl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole-2-carbaldehyde
CID 11669575

Frequently Asked Questions

What is the IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (CID 10745134) is [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2cc(-c3ccc(I)cc3)c(Cc3ccc(Br)[nH]3)[nH]2)cc1.
What is the InChIKey of [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is AYIBJRHDMJFBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrIN2O/c1-14-2-4-16(5-3-14)23(28)21-13-19(15-6-8-17(25)9-7-15)20(27-21)12-18-10-11-22(24)26-18/h2-11,13,26-27H,12H2,1H3.
What are the key properties of [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
[5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 545.22 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-1H-pyrrol-2-yl)methyl]-4-(4-iodophenyl)-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 10745134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).