(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone

C28H28N2OSi — CID 10503093

IUPAC(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone
SMILESCc1ccc(C(=O)c2ccc(Cc3[nH]ccc3-c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C28H28N2OSi/c1-20-5-9-23(10-6-20)28(31)26-14-13-24(30-26)19-27-25(15-17-29-27)22-11-7-21(8-12-22)16-18-32(2,3)4/h5-15,17,29-30H,19H2,1-4H3
InChIKeyUGTVLJDDBVTJMS-UHFFFAOYSA-N
MW436.63 g/mol
LogP6.37
Rot. Bonds5

About (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone

(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone (PubChem CID 10503093) has the molecular formula C28H28N2OSi and a molecular weight of 436.63 g/mol. Its IUPAC name is (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone
PubChem CID10503093
Molecular FormulaC28H28N2OSi
Molecular Weight436.63 g/mol
Exact Mass436.20
IUPAC Name(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone
SMILESCc1ccc(C(=O)c2ccc(Cc3[nH]ccc3-c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1
InChIInChI=1S/C28H28N2OSi/c1-20-5-9-23(10-6-20)28(31)26-14-13-24(30-26)19-27-25(15-17-29-27)22-11-7-21(8-12-22)16-18-32(2,3)4/h5-15,17,29-30H,19H2,1-4H3
InChIKeyUGTVLJDDBVTJMS-UHFFFAOYSA-N
XLogP6.37
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phenyl(1H-pyrrol-2-YL)methanone
CID 24370
(2-benzyl-pyrrolidin-2-yl)-(1H-indol-5-yl)-methanone
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N-(4-(prop-1-ynyl)benzyl)-2-(1H-indol-3-yl)-2-oxoacetamide
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10-[2-(1H-indol-3-yl)ethylamino]-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
CID 44456629
N-[(4-phenylphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 76328571
Metagenebiindole A
CID 156583091
2-(1H-indol-3-yl)-2-oxo-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]acetamide
CID 16124844
2-(1H-indol-3-yl)-2-oxo-N-[[4-(3-trimethylsilylprop-1-ynyl)phenyl]methyl]acetamide
CID 16124846
(E)-3-(2-naphthyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 56945876
(E)-1-(4-tert-butylphenyl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 145961394
(E)-3-(1H-indol-3-yl)-1-[4-(1H-pyrrol-2-yl)phenyl]prop-2-en-1-one
CID 162674791
1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone
CID 171349940

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone?
The IUPAC name of (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone (CID 10503093) is (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone is Cc1ccc(C(=O)c2ccc(Cc3[nH]ccc3-c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1.
What is the InChIKey of (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone?
The InChIKey is UGTVLJDDBVTJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2OSi/c1-20-5-9-23(10-6-20)28(31)26-14-13-24(30-26)19-27-25(15-17-29-27)22-11-7-21(8-12-22)16-18-32(2,3)4/h5-15,17,29-30H,19H2,1-4H3.
What are the key properties of (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone?
(4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone has a molecular weight of 436.63 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[5-[[3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methanone is sourced from PubChem (CID 10503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).