3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one

C22H16BrN3O — CID 173133468

IUPAC3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one
SMILESCC1(c2ccc3nc[nH]c3c2)c2ccccc2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O/c1-22(14-9-10-19-20(11-14)25-13-24-19)18-8-3-2-7-17(18)21(27)26(22)16-6-4-5-15(23)12-16/h2-13H,1H3,(H,24,25)
InChIKeyRRHGYBQOJRRVTA-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.25
Rot. Bonds2

About 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one

3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one (PubChem CID 173133468) has the molecular formula C22H16BrN3O and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one
PubChem CID173133468
Molecular FormulaC22H16BrN3O
Molecular Weight418.29 g/mol
Exact Mass417.05
IUPAC Name3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one
SMILESCC1(c2ccc3nc[nH]c3c2)c2ccccc2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C22H16BrN3O/c1-22(14-9-10-19-20(11-14)25-13-24-19)18-8-3-2-7-17(18)21(27)26(22)16-6-4-5-15(23)12-16/h2-13H,1H3,(H,24,25)
InChIKeyRRHGYBQOJRRVTA-UHFFFAOYSA-N
XLogP5.25
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one (CID 173133468) is 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one is CC1(c2ccc3nc[nH]c3c2)c2ccccc2C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one?
The InChIKey is RRHGYBQOJRRVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O/c1-22(14-9-10-19-20(11-14)25-13-24-19)18-8-3-2-7-17(18)21(27)26(22)16-6-4-5-15(23)12-16/h2-13H,1H3,(H,24,25).
What are the key properties of 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one?
3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one has a molecular weight of 418.29 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-2-(3-bromophenyl)-3-methylisoindol-1-one is sourced from PubChem (CID 173133468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).