1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid

C28H27N5O4S — CID 67622166

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid (PubChem CID 67622166) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid
• PubChem CID: 67622166
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid
• SMILES: CCCCN(C(N)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1
• InChI: InChI=1S/C28H27N5O4S/c1-3-4-13-32(28(29)36)19-8-12-24-21(15-19)25(18-6-9-20(37-2)10-7-18)26(27(34)35)33(24)16-17-5-11-22-23(14-17)31-38-30-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H2,29,36)(H,34,35)
• InChIKey: SQXSTFSRMKOBEO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid?

The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid (CID 67622166) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid?

The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid is CCCCN(C(N)=O)c1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1ccc2nsnc2c1.

What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid?

The InChIKey is SQXSTFSRMKOBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-3-4-13-32(28(29)36)19-8-12-24-21(15-19)25(18-6-9-20(37-2)10-7-18)26(27(34)35)33(24)16-17-5-11-22-23(14-17)31-38-30-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H2,29,36)(H,34,35).

What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid?

1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid has a molecular weight of 529.62 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[butyl(carbamoyl)amino]-3-(4-methoxyphenyl)indole-2-carboxylic acid is sourced from PubChem (CID 67622166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).