3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

C25H21N3O4S — CID 10151694

About 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid

3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 10151694) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 10151694
• Molecular Formula: C25H21N3O4S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid
• SMILES: CCOc1ccc2c(c1)c(-c1ccc3nsnc3c1)c(C(=O)O)n2Cc1ccc(OC)cc1
• InChI: InChI=1S/C25H21N3O4S/c1-3-32-18-9-11-22-19(13-18)23(16-6-10-20-21(12-16)27-33-26-20)24(25(29)30)28(22)14-15-4-7-17(31-2)8-5-15/h4-13H,3,14H2,1-2H3,(H,29,30)
• InChIKey: OWZGOKXVACCQCJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 10151694) is 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is CCOc1ccc2c(c1)c(-c1ccc3nsnc3c1)c(C(=O)O)n2Cc1ccc(OC)cc1.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?

The InChIKey is OWZGOKXVACCQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-3-32-18-9-11-22-19(13-18)23(16-6-10-20-21(12-16)27-33-26-20)24(25(29)30)28(22)14-15-4-7-17(31-2)8-5-15/h4-13H,3,14H2,1-2H3,(H,29,30).

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid?

3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 459.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-ethoxy-1-[(4-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10151694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).