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

C26H23N3O2S — CID 19603775

IUPAC1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)cn2Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1
InChIInChI=1S/C26H23N3O2S/c1-26(2,3)24-15-32-25(28-24)23-10-17-9-16(5-8-22(17)31-23)13-29-14-18(12-27)20-11-19(30-4)6-7-21(20)29/h5-11,14-15H,13H2,1-4H3
InChIKeyOIOVYHFMHPDBPX-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.74
Rot. Bonds4

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

1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile (PubChem CID 19603775) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile
PubChem CID19603775
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(c1)c(C#N)cn2Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1
InChIInChI=1S/C26H23N3O2S/c1-26(2,3)24-15-32-25(28-24)23-10-17-9-16(5-8-22(17)31-23)13-29-14-18(12-27)20-11-19(30-4)6-7-21(20)29/h5-11,14-15H,13H2,1-4H3
InChIKeyOIOVYHFMHPDBPX-UHFFFAOYSA-N
XLogP6.74
TPSA63.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methoxyindole-3-carbonitrile?
The IUPAC name of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile (CID 19603775) is 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile.
What is the SMILES notation for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile?
The canonical SMILES for 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile is COc1ccc2c(c1)c(C#N)cn2Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1.
What is the InChIKey of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile?
The InChIKey is OIOVYHFMHPDBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-26(2,3)24-15-32-25(28-24)23-10-17-9-16(5-8-22(17)31-23)13-29-14-18(12-27)20-11-19(30-4)6-7-21(20)29/h5-11,14-15H,13H2,1-4H3.
What are the key properties of 1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile?
1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-5-methoxyindole-3-carbonitrile has a molecular weight of 441.56 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyindole-3-carbonitrile is sourced from PubChem (CID 19603775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).