N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

C26H24N2O3S — CID 4615098

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (PubChem CID 4615098) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
• PubChem CID: 4615098
• Molecular Formula: C26H24N2O3S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.15
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide
• SMILES: Cc1ccccc1Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
• InChI: InChI=1S/C26H24N2O3S/c1-18-6-2-3-7-20(18)14-28-15-25(21-8-4-5-9-22(21)28)32-16-26(29)27-13-19-10-11-23-24(12-19)31-17-30-23/h2-12,15H,13-14,16-17H2,1H3,(H,27,29)
• InChIKey: XJMWGFWZCDEZSV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide (CID 4615098) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is Cc1ccccc1Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

The InChIKey is XJMWGFWZCDEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18-6-2-3-7-20(18)14-28-15-25(21-8-4-5-9-22(21)28)32-16-26(29)27-13-19-10-11-23-24(12-19)31-17-30-23/h2-12,15H,13-14,16-17H2,1H3,(H,27,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide has a molecular weight of 444.56 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(2-methylphenyl)methyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 4615098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).