2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone

C21H17ClN2O — CID 158486582

IUPAC2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc2c(c1)C=CC2
InChIInChI=1S/C21H17ClN2O/c22-19-6-1-3-15(9-19)12-24-13-20(23-14-24)11-21(25)18-8-7-16-4-2-5-17(16)10-18/h1-3,5-10,13-14H,4,11-12H2
InChIKeyYWFBDNJNTJTMCD-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.58
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone

2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone (PubChem CID 158486582) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone
PubChem CID158486582
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc2c(c1)C=CC2
InChIInChI=1S/C21H17ClN2O/c22-19-6-1-3-15(9-19)12-24-13-20(23-14-24)11-21(25)18-8-7-16-4-2-5-17(16)10-18/h1-3,5-10,13-14H,4,11-12H2
InChIKeyYWFBDNJNTJTMCD-UHFFFAOYSA-N
XLogP4.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone (CID 158486582) is 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone is O=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc2c(c1)C=CC2.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone?
The InChIKey is YWFBDNJNTJTMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c22-19-6-1-3-15(9-19)12-24-13-20(23-14-24)11-21(25)18-8-7-16-4-2-5-17(16)10-18/h1-3,5-10,13-14H,4,11-12H2.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone?
2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone has a molecular weight of 348.83 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone is sourced from PubChem (CID 158486582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).