3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one

C24H20ClN3O2 — CID 174691145

IUPAC3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESCc1c(Cl)cccc1C(C)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H20ClN3O2/c1-14-17(7-5-9-20(14)25)15(2)28-23(29)18-6-3-4-8-19(18)24(28,30)16-10-11-21-22(12-16)27-13-26-21/h3-13,15,30H,1-2H3,(H,26,27)
InChIKeyXQKDGRJTAYGTKJ-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.94
Rot. Bonds3

About 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one

3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one (PubChem CID 174691145) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one
PubChem CID174691145
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESCc1c(Cl)cccc1C(C)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H20ClN3O2/c1-14-17(7-5-9-20(14)25)15(2)28-23(29)18-6-3-4-8-19(18)24(28,30)16-10-11-21-22(12-16)27-13-26-21/h3-13,15,30H,1-2H3,(H,26,27)
InChIKeyXQKDGRJTAYGTKJ-UHFFFAOYSA-N
XLogP4.94
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one (CID 174691145) is 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one is Cc1c(Cl)cccc1C(C)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one?
The InChIKey is XQKDGRJTAYGTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-14-17(7-5-9-20(14)25)15(2)28-23(29)18-6-3-4-8-19(18)24(28,30)16-10-11-21-22(12-16)27-13-26-21/h3-13,15,30H,1-2H3,(H,26,27).
What are the key properties of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one?
3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one has a molecular weight of 417.90 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-2-[1-(3-chloro-2-methylphenyl)ethyl]-3-hydroxyisoindol-1-one is sourced from PubChem (CID 174691145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).