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

C23H17ClN4O4 — CID 11583210

IUPACmethyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C23H17ClN4O4/c1-32-22(30)27-21-25-18-11-6-13(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)15-9-7-14(24)8-10-15/h2-12,31H,1H3,(H2,25,26,27,30)
InChIKeyQOARVMMUWHJBTQ-UHFFFAOYSA-N
MW448.87 g/mol
LogP4.25
Rot. Bonds3

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

methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11583210) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11583210
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Namemethyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)cc3)cc2[nH]1
InChIInChI=1S/C23H17ClN4O4/c1-32-22(30)27-21-25-18-11-6-13(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)15-9-7-14(24)8-10-15/h2-12,31H,1H3,(H2,25,26,27,30)
InChIKeyQOARVMMUWHJBTQ-UHFFFAOYSA-N
XLogP4.25
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 54.25
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-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11583210) is methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3ccc(Cl)cc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QOARVMMUWHJBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c1-32-22(30)27-21-25-18-11-6-13(12-19(18)26-21)23(31)17-5-3-2-4-16(17)20(29)28(23)15-9-7-14(24)8-10-15/h2-12,31H,1H3,(H2,25,26,27,30).
What are the key properties of methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 448.87 g/mol, XLogP of 4.25, 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-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11583210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).