[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C24H19ClN4O4 — CID 67044446

IUPAC[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2nc(N(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,33)14-8-10-18-19(11-14)27-22(26-18)28(2)23(31)32/h3-12,33H,1-2H3,(H,26,27)(H,31,32)
InChIKeyCXHHXAGNXXLFLP-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.49
Rot. Bonds3

About [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67044446) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67044446
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2nc(N(C)C(=O)O)[nH]c2c1
InChIInChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,33)14-8-10-18-19(11-14)27-22(26-18)28(2)23(31)32/h3-12,33H,1-2H3,(H,26,27)(H,31,32)
InChIKeyCXHHXAGNXXLFLP-UHFFFAOYSA-N
XLogP4.49
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[2-(3-ethyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044205
[6-[1-hydroxy-2-(4-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044867
[6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044846
[6-[2-(3-ethynyl-4-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
CID 87247229
[6-[2-(2,5-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67161180
[6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
CID 67044561
[6-[2-(2,3-dihydro-1H-inden-1-yl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044960
[6-[2-(2-fluorophenyl)-3-oxo-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid
CID 67044422
[6-[2-(3-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67353576
[6-[1-hydroxy-2-(2-methylphenyl)-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl] N-methylcarbamate
CID 91240783
[6-[2-(5-chloro-2-methylphenyl)-4,7-difluoro-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67163421
[6-[2-(2-fluoro-5-methoxyphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 67162395

Frequently Asked Questions

What is the IUPAC name of [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67044446) is [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is Cc1ccc(Cl)cc1N1C(=O)c2ccccc2C1(O)c1ccc2nc(N(C)C(=O)O)[nH]c2c1.
What is the InChIKey of [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is CXHHXAGNXXLFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-13-7-9-15(25)12-20(13)29-21(30)16-5-3-4-6-17(16)24(29,33)14-8-10-18-19(11-14)27-22(26-18)28(2)23(31)32/h3-12,33H,1-2H3,(H,26,27)(H,31,32).
What are the key properties of [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 462.89 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67044446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).