5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid

C22H16ClNO7S — CID 70662988

About 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid

5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 70662988) has the molecular formula C22H16ClNO7S and a molecular weight of 473.89 g/mol. Its IUPAC name is 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid
• PubChem CID: 70662988
• Molecular Formula: C22H16ClNO7S
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.03
• IUPAC Name: 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid
• SMILES: O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc3c(c2)OCCO3)o1
• InChI: InChI=1S/C22H16ClNO7S/c23-14-1-4-18-13(9-14)10-15(11-16-2-5-20(31-16)22(25)26)24(18)32(27,28)17-3-6-19-21(12-17)30-8-7-29-19/h1-6,9-10,12H,7-8,11H2,(H,25,26)
• InChIKey: UPIOXXRRXGZYNX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid (CID 70662988) is 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)c2ccc3c(c2)OCCO3)o1.

What is the InChIKey of 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid?

The InChIKey is UPIOXXRRXGZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO7S/c23-14-1-4-18-13(9-14)10-15(11-16-2-5-20(31-16)22(25)26)24(18)32(27,28)17-3-6-19-21(12-17)30-8-7-29-19/h1-6,9-10,12H,7-8,11H2,(H,25,26).

What are the key properties of 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid?

5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 473.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 70662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).