1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile

C26H22IN3OS — CID 19603755

IUPAC1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile
SMILESCC(C)(C)c1csc(-c2cc3cc(Cn4cc(C#N)c5cc(CI)ccc54)ccc3o2)n1
InChIInChI=1S/C26H22IN3OS/c1-26(2,3)24-15-32-25(29-24)23-10-18-8-17(5-7-22(18)31-23)13-30-14-19(12-28)20-9-16(11-27)4-6-21(20)30/h4-10,14-15H,11,13H2,1-3H3
InChIKeyKWGFQOXTJYIFOR-UHFFFAOYSA-N
MW551.45 g/mol
LogP7.66
Rot. Bonds4

About 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile

1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile (PubChem CID 19603755) has the molecular formula C26H22IN3OS and a molecular weight of 551.45 g/mol. Its IUPAC name is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile
PubChem CID19603755
Molecular FormulaC26H22IN3OS
Molecular Weight551.45 g/mol
Exact Mass551.05
IUPAC Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile
SMILESCC(C)(C)c1csc(-c2cc3cc(Cn4cc(C#N)c5cc(CI)ccc54)ccc3o2)n1
InChIInChI=1S/C26H22IN3OS/c1-26(2,3)24-15-32-25(29-24)23-10-18-8-17(5-7-22(18)31-23)13-30-14-19(12-28)20-9-16(11-27)4-6-21(20)30/h4-10,14-15H,11,13H2,1-3H3
InChIKeyKWGFQOXTJYIFOR-UHFFFAOYSA-N
XLogP7.66
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile?
The IUPAC name of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile (CID 19603755) is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile?
The canonical SMILES for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile is CC(C)(C)c1csc(-c2cc3cc(Cn4cc(C#N)c5cc(CI)ccc54)ccc3o2)n1.
What is the InChIKey of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile?
The InChIKey is KWGFQOXTJYIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN3OS/c1-26(2,3)24-15-32-25(29-24)23-10-18-8-17(5-7-22(18)31-23)13-30-14-19(12-28)20-9-16(11-27)4-6-21(20)30/h4-10,14-15H,11,13H2,1-3H3.
What are the key properties of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile?
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile has a molecular weight of 551.45 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-(iodomethyl)indole-3-carbonitrile is sourced from PubChem (CID 19603755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).