4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid

C31H32N2O6S — CID 19603706

IUPAC4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1
InChIInChI=1S/C31H32N2O6S/c1-18-22(15-29(36)37)23-14-21(38-11-5-6-28(34)35)8-9-24(23)33(18)16-19-7-10-25-20(12-19)13-26(39-25)30-32-27(17-40-30)31(2,3)4/h7-10,12-14,17H,5-6,11,15-16H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyGEWOBHWYVOSITA-UHFFFAOYSA-N
MW560.67 g/mol
LogP7.04
Rot. Bonds10

About 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid

4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid (PubChem CID 19603706) has the molecular formula C31H32N2O6S and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
PubChem CID19603706
Molecular FormulaC31H32N2O6S
Molecular Weight560.67 g/mol
Exact Mass560.20
IUPAC Name4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1
InChIInChI=1S/C31H32N2O6S/c1-18-22(15-29(36)37)23-14-21(38-11-5-6-28(34)35)8-9-24(23)33(18)16-19-7-10-25-20(12-19)13-26(39-25)30-32-27(17-40-30)31(2,3)4/h7-10,12-14,17H,5-6,11,15-16H2,1-4H3,(H,34,35)(H,36,37)
InChIKeyGEWOBHWYVOSITA-UHFFFAOYSA-N
XLogP7.04
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.67
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid 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 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid (CID 19603706) is 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid is Cc1c(CC(=O)O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccc2oc(-c3nc(C(C)(C)C)cs3)cc2c1.
What is the InChIKey of 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
The InChIKey is GEWOBHWYVOSITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O6S/c1-18-22(15-29(36)37)23-14-21(38-11-5-6-28(34)35)8-9-24(23)33(18)16-19-7-10-25-20(12-19)13-26(39-25)30-32-27(17-40-30)31(2,3)4/h7-10,12-14,17H,5-6,11,15-16H2,1-4H3,(H,34,35)(H,36,37).
What are the key properties of 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid?
4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid has a molecular weight of 560.67 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-5-yl]methyl]-3-(carboxymethyl)-2-methylindol-5-yl]oxybutanoic acid is sourced from PubChem (CID 19603706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).