6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one

C28H22N4O2 — CID 146381053

IUPAC6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2ccccc2O)C3)cc1
InChIInChI=1S/C28H22N4O2/c29-20-13-11-17(12-14-20)18-9-10-19-16-32(28(34)22(19)15-18)26(21-5-1-4-8-25(21)33)27-30-23-6-2-3-7-24(23)31-27/h1-15,26,33H,16,29H2,(H,30,31)
InChIKeyLLXAKMHHOSBHBA-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.26
Rot. Bonds4

About 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one

6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 146381053) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID146381053
Molecular FormulaC28H22N4O2
Molecular Weight446.51 g/mol
Exact Mass446.17
IUPAC Name6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2ccccc2O)C3)cc1
InChIInChI=1S/C28H22N4O2/c29-20-13-11-17(12-14-20)18-9-10-19-16-32(28(34)22(19)15-18)26(21-5-1-4-8-25(21)33)27-30-23-6-2-3-7-24(23)31-27/h1-15,26,33H,16,29H2,(H,30,31)
InChIKeyLLXAKMHHOSBHBA-UHFFFAOYSA-N
XLogP5.26
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 146381053) is 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one is Nc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2ccccc2O)C3)cc1.
What is the InChIKey of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is LLXAKMHHOSBHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c29-20-13-11-17(12-14-20)18-9-10-19-16-32(28(34)22(19)15-18)26(21-5-1-4-8-25(21)33)27-30-23-6-2-3-7-24(23)31-27/h1-15,26,33H,16,29H2,(H,30,31).
What are the key properties of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 446.51 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146381053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).