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

C24H19N5O5 — CID 67161680

IUPAC[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(=O)Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1
InChIInChI=1S/C24H19N5O5/c1-13(30)25-15-5-4-6-16(12-15)29-21(31)17-7-2-3-8-18(17)24(29,34)14-9-10-19-20(11-14)27-22(26-19)28-23(32)33/h2-12,34H,1H3,(H,25,30)(H,32,33)(H2,26,27,28)
InChIKeyXTWHYALKYYOKDU-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.46
Rot. Bonds4

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

[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67161680) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67161680
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC Name[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(=O)Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1
InChIInChI=1S/C24H19N5O5/c1-13(30)25-15-5-4-6-16(12-15)29-21(31)17-7-2-3-8-18(17)24(29,34)14-9-10-19-20(11-14)27-22(26-19)28-23(32)33/h2-12,34H,1H3,(H,25,30)(H,32,33)(H2,26,27,28)
InChIKeyXTWHYALKYYOKDU-UHFFFAOYSA-N
XLogP3.46
TPSA147.65 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67161680) is [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CC(=O)Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(NC(=O)O)[nH]c3c2)c1.
What is the InChIKey of [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is XTWHYALKYYOKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5/c1-13(30)25-15-5-4-6-16(12-15)29-21(31)17-7-2-3-8-18(17)24(29,34)14-9-10-19-20(11-14)27-22(26-19)28-23(32)33/h2-12,34H,1H3,(H,25,30)(H,32,33)(H2,26,27,28).
What are the key properties of [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 457.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-acetamidophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67161680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).