2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid

C30H29N3O10S — CID 67620131

About 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid (PubChem CID 67620131) has the molecular formula C30H29N3O10S and a molecular weight of 623.64 g/mol. Its IUPAC name is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid
• PubChem CID: 67620131
• Molecular Formula: C30H29N3O10S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.16
• IUPAC Name: 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid
• SMILES: COc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OC)c(OC(C)C)c(OC)c23)c(OCC(=O)O)c1
• InChI: InChI=1S/C30H29N3O10S/c1-15(2)42-27-23(39-4)12-21-26(28(27)40-5)25(18-8-7-17(38-3)11-22(18)41-14-24(34)35)29(43-30(36)37)33(21)13-16-6-9-19-20(10-16)32-44-31-19/h6-12,15H,13-14H2,1-5H3,(H,34,35)(H,36,37)
• InChIKey: DDRXGOZGWQYEEL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 160.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid (CID 67620131) is 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid is COc1ccc(-c2c(OC(=O)O)n(Cc3ccc4nsnc4c3)c3cc(OC)c(OC(C)C)c(OC)c23)c(OCC(=O)O)c1.

What is the InChIKey of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid?

The InChIKey is DDRXGOZGWQYEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O10S/c1-15(2)42-27-23(39-4)12-21-26(28(27)40-5)25(18-8-7-17(38-3)11-22(18)41-14-24(34)35)29(43-30(36)37)33(21)13-16-6-9-19-20(10-16)32-44-31-19/h6-12,15H,13-14H2,1-5H3,(H,34,35)(H,36,37).

What are the key properties of 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid?

2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid has a molecular weight of 623.64 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-carboxyoxy-4,6-dimethoxy-5-propan-2-yloxyindol-3-yl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 67620131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).