5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid

C24H18ClNO7S — CID 70662989

About 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid

5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 70662989) has the molecular formula C24H18ClNO7S and a molecular weight of 499.93 g/mol. Its IUPAC name is 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid
• PubChem CID: 70662989
• Molecular Formula: C24H18ClNO7S
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.05
• IUPAC Name: 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid
• SMILES: O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)C2=COC=C(C3=CC=CCC3)O2)o1
• InChI: InChI=1S/C24H18ClNO7S/c25-17-6-8-20-16(10-17)11-18(12-19-7-9-21(32-19)24(27)28)26(20)34(29,30)23-14-31-13-22(33-23)15-4-2-1-3-5-15/h1-2,4,6-11,13-14H,3,5,12H2,(H,27,28)
• InChIKey: YVKJWQNYJMDXFL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid (CID 70662989) is 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(Cc2cc3cc(Cl)ccc3n2S(=O)(=O)C2=COC=C(C3=CC=CCC3)O2)o1.

What is the InChIKey of 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid?

The InChIKey is YVKJWQNYJMDXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO7S/c25-17-6-8-20-16(10-17)11-18(12-19-7-9-21(32-19)24(27)28)26(20)34(29,30)23-14-31-13-22(33-23)15-4-2-1-3-5-15/h1-2,4,6-11,13-14H,3,5,12H2,(H,27,28).

What are the key properties of 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid?

5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 499.93 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-1-[(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)sulfonyl]indol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 70662989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).