methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H18ClN5O4 — CID 11634060

IUPACmethyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(N)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C23H18ClN5O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,25H2,1H3,(H2,26,27,28,31)
InChIKeyXPSYGUCHJYBCCD-UHFFFAOYSA-N
MW463.88 g/mol
LogP3.83
Rot. Bonds3

About methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11634060) has the molecular formula C23H18ClN5O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11634060
Molecular FormulaC23H18ClN5O4
Molecular Weight463.88 g/mol
Exact Mass463.10
IUPAC Namemethyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(N)cc(Cl)c3)cc2[nH]1
InChIInChI=1S/C23H18ClN5O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,25H2,1H3,(H2,26,27,28,31)
InChIKeyXPSYGUCHJYBCCD-UHFFFAOYSA-N
XLogP3.83
TPSA133.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11634060) is methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(N)cc(Cl)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is XPSYGUCHJYBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O4/c1-33-22(31)28-21-26-18-7-6-12(8-19(18)27-21)23(32)17-5-3-2-4-16(17)20(30)29(23)15-10-13(24)9-14(25)11-15/h2-11,32H,25H2,1H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 463.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11634060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).