methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C25H22N4O4 — CID 11525032

IUPACmethyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(C)c3C)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c1-14-7-6-10-21(15(14)2)29-22(30)17-8-4-5-9-18(17)25(29,32)16-11-12-19-20(13-16)27-23(26-19)28-24(31)33-3/h4-13,32H,1-3H3,(H2,26,27,28,31)
InChIKeyQKZLLWHZAFUELS-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.21
Rot. Bonds3

About methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11525032) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11525032
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namemethyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(C)c3C)cc2[nH]1
InChIInChI=1S/C25H22N4O4/c1-14-7-6-10-21(15(14)2)29-22(30)17-8-4-5-9-18(17)25(29,32)16-11-12-19-20(13-16)27-23(26-19)28-24(31)33-3/h4-13,32H,1-3H3,(H2,26,27,28,31)
InChIKeyQKZLLWHZAFUELS-UHFFFAOYSA-N
XLogP4.21
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11525032) is methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(C)c3C)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QKZLLWHZAFUELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-14-7-6-10-21(15(14)2)29-22(30)17-8-4-5-9-18(17)25(29,32)16-11-12-19-20(13-16)27-23(26-19)28-24(31)33-3/h4-13,32H,1-3H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 442.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(2,3-dimethylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11525032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).