5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid

C25H19NO7S — CID 18995999

About 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid

5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid (PubChem CID 18995999) has the molecular formula C25H19NO7S and a molecular weight of 477.49 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
• PubChem CID: 18995999
• Molecular Formula: C25H19NO7S
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.09
• IUPAC Name: 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid
• SMILES: COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)c1
• InChI: InChI=1S/C25H19NO7S/c1-29-15-3-2-4-16(8-15)34-24-17-9-21-22(33-13-32-21)10-18(17)26(23(24)25(27)28)11-14-5-6-19-20(7-14)31-12-30-19/h2-10H,11-13H2,1H3,(H,27,28)
• InChIKey: XBXUZKKIOMHQDF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 88.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid?

The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid (CID 18995999) is 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid.

What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid?

The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid is COc1cccc(Sc2c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c3cc4c(cc23)OCO4)c1.

What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid?

The InChIKey is XBXUZKKIOMHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO7S/c1-29-15-3-2-4-16(8-15)34-24-17-9-21-22(33-13-32-21)10-18(17)26(23(24)25(27)28)11-14-5-6-19-20(7-14)31-12-30-19/h2-10H,11-13H2,1H3,(H,27,28).

What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid?

5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid has a molecular weight of 477.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-ylmethyl)-7-(3-methoxyphenyl)sulfanyl-[1,3]dioxolo[4,5-f]indole-6-carboxylic acid is sourced from PubChem (CID 18995999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).