methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C24H19ClN4O4 — CID 11619590

IUPACmethyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(C)c3)cc2[nH]1
InChIInChI=1S/C24H19ClN4O4/c1-13-11-15(8-9-18(13)25)29-21(30)16-5-3-4-6-17(16)24(29,32)14-7-10-19-20(12-14)27-22(26-19)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)
InChIKeyJMFSVIWHQXZSMF-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.56
Rot. Bonds3

About methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11619590) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11619590
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Namemethyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(C)c3)cc2[nH]1
InChIInChI=1S/C24H19ClN4O4/c1-13-11-15(8-9-18(13)25)29-21(30)16-5-3-4-6-17(16)24(29,32)14-7-10-19-20(12-14)27-22(26-19)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31)
InChIKeyJMFSVIWHQXZSMF-UHFFFAOYSA-N
XLogP4.56
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.56
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-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11619590) is methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)c(C)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JMFSVIWHQXZSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-13-11-15(8-9-18(13)25)29-21(30)16-5-3-4-6-17(16)24(29,32)14-7-10-19-20(12-14)27-22(26-19)28-23(31)33-2/h3-12,32H,1-2H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 462.89 g/mol, XLogP of 4.56, 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-(4-chloro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).