1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea

C26H26N4O4 — CID 174270147

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea
SMILESCc1c(Cc2cc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc3o2)[nH]c2ccc(O)cc12
InChIInChI=1S/C26H26N4O4/c1-14-19-11-17(31)6-7-20(19)28-21(14)12-18-10-15-9-16(5-8-22(15)33-18)27-25(32)29-24-13-23(34-30-24)26(2,3)4/h5-11,13,28,31H,12H2,1-4H3,(H2,27,29,30,32)
InChIKeyKZHUMXGMEOQRKV-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.45
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea (PubChem CID 174270147) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea
PubChem CID174270147
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea
SMILESCc1c(Cc2cc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc3o2)[nH]c2ccc(O)cc12
InChIInChI=1S/C26H26N4O4/c1-14-19-11-17(31)6-7-20(19)28-21(14)12-18-10-15-9-16(5-8-22(15)33-18)27-25(32)29-24-13-23(34-30-24)26(2,3)4/h5-11,13,28,31H,12H2,1-4H3,(H2,27,29,30,32)
InChIKeyKZHUMXGMEOQRKV-UHFFFAOYSA-N
XLogP6.45
TPSA116.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea (CID 174270147) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea is Cc1c(Cc2cc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc3o2)[nH]c2ccc(O)cc12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea?
The InChIKey is KZHUMXGMEOQRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-14-19-11-17(31)6-7-20(19)28-21(14)12-18-10-15-9-16(5-8-22(15)33-18)27-25(32)29-24-13-23(34-30-24)26(2,3)4/h5-11,13,28,31H,12H2,1-4H3,(H2,27,29,30,32).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea has a molecular weight of 458.52 g/mol, XLogP of 6.45, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-[(5-hydroxy-3-methyl-1H-indol-2-yl)methyl]-1-benzofuran-5-yl]urea is sourced from PubChem (CID 174270147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).