1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

C28H23ClN6O4 — CID 91413026

About 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea

1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (PubChem CID 91413026) has the molecular formula C28H23ClN6O4 and a molecular weight of 542.98 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
• PubChem CID: 91413026
• Molecular Formula: C28H23ClN6O4
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.15
• IUPAC Name: 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea
• SMILES: O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(Cl)c(-c5nc6ccccc6[nH]5)c4)ccc3c2O)C(=O)N1
• InChI: InChI=1S/C28H23ClN6O4/c29-20-8-6-17(12-19(20)25-32-21-3-1-2-4-22(21)33-25)31-28(39)30-13-15-5-7-18-16(11-15)14-35(27(18)38)23-9-10-24(36)34-26(23)37/h1-8,11-12,14,23,38H,9-10,13H2,(H,32,33)(H2,30,31,39)(H,34,36,37)
• InChIKey: VPVFPRYUUWKTIE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 141.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea (CID 91413026) is 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea.

What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is O=C1CCC(n2cc3cc(CNC(=O)Nc4ccc(Cl)c(-c5nc6ccccc6[nH]5)c4)ccc3c2O)C(=O)N1.

What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

The InChIKey is VPVFPRYUUWKTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4/c29-20-8-6-17(12-19(20)25-32-21-3-1-2-4-22(21)33-25)31-28(39)30-13-15-5-7-18-16(11-15)14-35(27(18)38)23-9-10-24(36)34-26(23)37/h1-8,11-12,14,23,38H,9-10,13H2,(H,32,33)(H2,30,31,39)(H,34,36,37).

What are the key properties of 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea?

1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea has a molecular weight of 542.98 g/mol, XLogP of 4.84, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]urea is sourced from PubChem (CID 91413026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).