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

C24H19BrN4O4 — CID 11720351

IUPACmethyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C24H19BrN4O4/c1-33-23(31)28-22-26-19-10-9-15(12-20(19)27-22)24(32)18-8-3-2-7-17(18)21(30)29(24)13-14-5-4-6-16(25)11-14/h2-12,32H,13H2,1H3,(H2,26,27,28,31)
InChIKeyMTQYHLUEBBENHR-UHFFFAOYSA-N
MW507.34 g/mol
LogP4.35
Rot. Bonds4

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

methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11720351) has the molecular formula C24H19BrN4O4 and a molecular weight of 507.34 g/mol. Its IUPAC name is methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11720351
Molecular FormulaC24H19BrN4O4
Molecular Weight507.34 g/mol
Exact Mass506.06
IUPAC Namemethyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(Br)c3)cc2[nH]1
InChIInChI=1S/C24H19BrN4O4/c1-33-23(31)28-22-26-19-10-9-15(12-20(19)27-22)24(32)18-8-3-2-7-17(18)21(30)29(24)13-14-5-4-6-16(25)11-14/h2-12,32H,13H2,1H3,(H2,26,27,28,31)
InChIKeyMTQYHLUEBBENHR-UHFFFAOYSA-N
XLogP4.35
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.34
LogP ≤ 54.35
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-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11720351) is methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3cccc(Br)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MTQYHLUEBBENHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O4/c1-33-23(31)28-22-26-19-10-9-15(12-20(19)27-22)24(32)18-8-3-2-7-17(18)21(30)29(24)13-14-5-4-6-16(25)11-14/h2-12,32H,13H2,1H3,(H2,26,27,28,31).
What are the key properties of methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 507.34 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[2-[(3-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11720351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).