5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid

C25H26N4O6S — CID 69245598

About 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid (PubChem CID 69245598) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid
• PubChem CID: 69245598
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid
• SMILES: COc1ncc(-c2c(C(=O)O)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c(OC)n1
• InChI: InChI=1S/C25H26N4O6S/c1-25(2,3)14-6-9-16(10-7-14)36(32,33)29-15-8-11-19-17(12-15)20(21(27-19)23(30)31)18-13-26-24(35-5)28-22(18)34-4/h6-13,27,29H,1-5H3,(H,30,31)
• InChIKey: JUYPOAKCRQYQTO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid (CID 69245598) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid is COc1ncc(-c2c(C(=O)O)[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc23)c(OC)n1.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid?

The InChIKey is JUYPOAKCRQYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-25(2,3)14-6-9-16(10-7-14)36(32,33)29-15-8-11-19-17(12-15)20(21(27-19)23(30)31)18-13-26-24(35-5)28-22(18)34-4/h6-13,27,29H,1-5H3,(H,30,31).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid?

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,4-dimethoxypyrimidin-5-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69245598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).