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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Related Compounds

Ufp-502
CID 10345770
2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
US11028054, Example 46
CID 146525317
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
H-Dmt-Aba-Gly-NH-CH2-Bid
CID 11721803
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10481479
(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11005741
(2S)-2-amino-1-[(3S)-3-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
CID 11015676
(S)-3-((S)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-benzo[d]imidazol-2-yl)propanoic acid
CID 49863699
(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 49863721
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-(1H-benzimidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127029284
2-(4'-tert-butylbiphenyl-3-yl)-9-hydroxy-3H-naphtho[1,2-d]imidazole-7-carboxylic acid
CID 10342985

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).