5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid

C25H22F2N2O4S — CID 69245998

About 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid (PubChem CID 69245998) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
• PubChem CID: 69245998
• Molecular Formula: C25H22F2N2O4S
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.13
• IUPAC Name: 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4c(F)cccc4F)c3c2)cc1
• InChI: InChI=1S/C25H22F2N2O4S/c1-25(2,3)14-7-10-16(11-8-14)34(32,33)29-15-9-12-20-17(13-15)21(23(28-20)24(30)31)22-18(26)5-4-6-19(22)27/h4-13,28-29H,1-3H3,(H,30,31)
• InChIKey: IZVOKQIXJVOVBD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid (CID 69245998) is 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4c(F)cccc4F)c3c2)cc1.

What is the InChIKey of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid?

The InChIKey is IZVOKQIXJVOVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-25(2,3)14-7-10-16(11-8-14)34(32,33)29-15-9-12-20-17(13-15)21(23(28-20)24(30)31)22-18(26)5-4-6-19(22)27/h4-13,28-29H,1-3H3,(H,30,31).

What are the key properties of 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid?

5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69245998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).