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

C26H24N2O6S — CID 69244620

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

3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid (PubChem CID 69244620) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
• PubChem CID: 69244620
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccc5c(c4)OCO5)c3c2)cc1
• InChI: InChI=1S/C26H24N2O6S/c1-26(2,3)16-5-8-18(9-6-16)35(31,32)28-17-7-10-20-19(13-17)23(24(27-20)25(29)30)15-4-11-21-22(12-15)34-14-33-21/h4-13,27-28H,14H2,1-3H3,(H,29,30)
• InChIKey: BYXITYHDOUXYKI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 117.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid (CID 69244620) is 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid.

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

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)O)c(-c4ccc5c(c4)OCO5)c3c2)cc1.

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

The InChIKey is BYXITYHDOUXYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-26(2,3)16-5-8-18(9-6-16)35(31,32)28-17-7-10-20-19(13-17)23(24(27-20)25(29)30)15-4-11-21-22(12-15)34-14-33-21/h4-13,27-28H,14H2,1-3H3,(H,29,30).

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

3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69244620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).