1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

C34H36N6O6 — CID 171772432

About 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea

1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (PubChem CID 171772432) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• PubChem CID: 171772432
• Molecular Formula: C34H36N6O6
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.27
• IUPAC Name: 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
• SMILES: CC=CC(=O)N1CCN(Cc2c(O)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1
• InChI: InChI=1S/C34H36N6O6/c1-5-6-31(42)40-13-11-39(12-14-40)19-23-22-17-25(36-24(22)8-9-26(23)41)32(43)28-16-20-15-21(7-10-27(20)45-28)35-33(44)37-30-18-29(46-38-30)34(2,3)4/h5-10,15-18,36,41H,11-14,19H2,1-4H3,(H2,35,37,38,44)
• InChIKey: KSXGMKSBITZIFO-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 156.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The IUPAC name of 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea (CID 171772432) is 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea.

What is the SMILES notation for 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The canonical SMILES for 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is CC=CC(=O)N1CCN(Cc2c(O)ccc3[nH]c(C(=O)c4cc5cc(NC(=O)Nc6cc(C(C)(C)C)on6)ccc5o4)cc23)CC1.

What is the InChIKey of 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

The InChIKey is KSXGMKSBITZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-5-6-31(42)40-13-11-39(12-14-40)19-23-22-17-25(36-24(22)8-9-26(23)41)32(43)28-16-20-15-21(7-10-27(20)45-28)35-33(44)37-30-18-29(46-38-30)34(2,3)4/h5-10,15-18,36,41H,11-14,19H2,1-4H3,(H2,35,37,38,44).

What are the key properties of 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea?

1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea has a molecular weight of 624.70 g/mol, XLogP of 6.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(4-but-2-enoylpiperazin-1-yl)methyl]-5-hydroxy-1H-indole-2-carbonyl]-1-benzofuran-5-yl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 171772432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).