2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid

C28H28N2O3S — CID 19603663

IUPAC2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C)c1csc(-c2cc3cc(Cn4cc(C(C)(C)C(=O)O)c5ccccc54)ccc3o2)n1
InChIInChI=1S/C28H28N2O3S/c1-27(2,3)24-16-34-25(29-24)23-13-18-12-17(10-11-22(18)33-23)14-30-15-20(28(4,5)26(31)32)19-8-6-7-9-21(19)30/h6-13,15-16H,14H2,1-5H3,(H,31,32)
InChIKeyRUEFAMAAMMKZTJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP7.22
Rot. Bonds5

About 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid

2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid (PubChem CID 19603663) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid
PubChem CID19603663
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C)c1csc(-c2cc3cc(Cn4cc(C(C)(C)C(=O)O)c5ccccc54)ccc3o2)n1
InChIInChI=1S/C28H28N2O3S/c1-27(2,3)24-16-34-25(29-24)23-13-18-12-17(10-11-22(18)33-23)14-30-15-20(28(4,5)26(31)32)19-8-6-7-9-21(19)30/h6-13,15-16H,14H2,1-5H3,(H,31,32)
InChIKeyRUEFAMAAMMKZTJ-UHFFFAOYSA-N
XLogP7.22
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16224046
CID 16224046
CID 16224051
CID 16224051
CID 44474263
CID 44474263
CID 46933145
CID 46933145
CID 168272242
CID 168272242
CID 146501177
CID 146501177
CID 18532953
CID 18532953
CID 49670129
CID 49670129
CID 19603842
CID 19603842
CID 10173892
CID 10173892
CID 17822416
CID 17822416
CID 19603819
CID 19603819

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid (CID 19603663) is 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid is CC(C)(C)c1csc(-c2cc3cc(Cn4cc(C(C)(C)C(=O)O)c5ccccc54)ccc3o2)n1.
What is the InChIKey of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid?
The InChIKey is RUEFAMAAMMKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-27(2,3)24-16-34-25(29-24)23-13-18-12-17(10-11-22(18)33-23)14-30-15-20(28(4,5)26(31)32)19-8-6-7-9-21(19)30/h6-13,15-16H,14H2,1-5H3,(H,31,32).
What are the key properties of 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid?
2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid has a molecular weight of 472.61 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]indol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 19603663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).