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

C23H18ClN3O2 — CID 174679092

IUPAC3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESCC(c1cccc(Cl)c1)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H18ClN3O2/c1-14(15-5-4-6-17(24)11-15)27-22(28)18-7-2-3-8-19(18)23(27,29)16-9-10-20-21(12-16)26-13-25-20/h2-14,29H,1H3,(H,25,26)
InChIKeyMFNCDCZERVUHAW-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.63
Rot. Bonds3

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

3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one (PubChem CID 174679092) has the molecular formula C23H18ClN3O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
PubChem CID174679092
Molecular FormulaC23H18ClN3O2
Molecular Weight403.87 g/mol
Exact Mass403.11
IUPAC Name3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESCC(c1cccc(Cl)c1)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H18ClN3O2/c1-14(15-5-4-6-17(24)11-15)27-22(28)18-7-2-3-8-19(18)23(27,29)16-9-10-20-21(12-16)26-13-25-20/h2-14,29H,1H3,(H,25,26)
InChIKeyMFNCDCZERVUHAW-UHFFFAOYSA-N
XLogP4.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.63
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-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one (CID 174679092) is 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one is CC(c1cccc(Cl)c1)N1C(=O)c2ccccc2C1(O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The InChIKey is MFNCDCZERVUHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2/c1-14(15-5-4-6-17(24)11-15)27-22(28)18-7-2-3-8-19(18)23(27,29)16-9-10-20-21(12-16)26-13-25-20/h2-14,29H,1H3,(H,25,26).
What are the key properties of 3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
3-(3H-benzimidazol-5-yl)-2-[1-(3-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one has a molecular weight of 403.87 g/mol, XLogP of 4.63, 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-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one is sourced from PubChem (CID 174679092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).