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

C23H17BrN4O4 — CID 67162387

IUPAC[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2[nH]1
InChIInChI=1S/C23H17BrN4O4/c24-17-8-4-1-5-13(17)12-28-20(29)15-6-2-3-7-16(15)23(28,32)14-9-10-18-19(11-14)26-21(25-18)27-22(30)31/h1-11,32H,12H2,(H,30,31)(H2,25,26,27)
InChIKeyODADYIQFFYQRET-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.26
Rot. Bonds4

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

[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67162387) has the molecular formula C23H17BrN4O4 and a molecular weight of 493.32 g/mol. Its IUPAC name is [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67162387
Molecular FormulaC23H17BrN4O4
Molecular Weight493.32 g/mol
Exact Mass492.04
IUPAC Name[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESO=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2[nH]1
InChIInChI=1S/C23H17BrN4O4/c24-17-8-4-1-5-13(17)12-28-20(29)15-6-2-3-7-16(15)23(28,32)14-9-10-18-19(11-14)26-21(25-18)27-22(30)31/h1-11,32H,12H2,(H,30,31)(H2,25,26,27)
InChIKeyODADYIQFFYQRET-UHFFFAOYSA-N
XLogP4.26
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67162387) is [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is O=C(O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2[nH]1.
What is the InChIKey of [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is ODADYIQFFYQRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O4/c24-17-8-4-1-5-13(17)12-28-20(29)15-6-2-3-7-16(15)23(28,32)14-9-10-18-19(11-14)26-21(25-18)27-22(30)31/h1-11,32H,12H2,(H,30,31)(H2,25,26,27).
What are the key properties of [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 493.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67162387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).