1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea

C26H25N5O3 — CID 67044692

About 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 67044692) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 67044692
• Molecular Formula: C26H25N5O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1
• InChI: InChI=1S/C26H25N5O3/c1-3-27-25(33)30-24-28-21-14-13-18(15-22(21)29-24)26(34)20-12-8-7-11-19(20)23(32)31(26)16(2)17-9-5-4-6-10-17/h4-16,34H,3H2,1-2H3,(H3,27,28,29,30,33)/t16-,26?/m1/s1
• InChIKey: ZTGFAYYLHSPPAQ-DIERRCTGSA-N
• XLogP: 4.11
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea (CID 67044692) is 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3[C@H](C)c3ccccc3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea?

The InChIKey is ZTGFAYYLHSPPAQ-DIERRCTGSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-3-27-25(33)30-24-28-21-14-13-18(15-22(21)29-24)26(34)20-12-8-7-11-19(20)23(32)31(26)16(2)17-9-5-4-6-10-17/h4-16,34H,3H2,1-2H3,(H3,27,28,29,30,33)/t16-,26?/m1/s1.

What are the key properties of 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea?

1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 455.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-[1-hydroxy-3-oxo-2-[(1R)-1-phenylethyl]isoindol-1-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 67044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).