N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide

C28H27N3O5S — CID 5105743

About N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide

N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide (PubChem CID 5105743) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
• PubChem CID: 5105743
• Molecular Formula: C28H27N3O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
• InChI: InChI=1S/C28H27N3O5S/c1-34-23-9-5-3-7-21(23)28(33)29-12-13-31-16-26(20-6-2-4-8-22(20)31)37-17-27(32)30-15-19-10-11-24-25(14-19)36-18-35-24/h2-11,14,16H,12-13,15,17-18H2,1H3,(H,29,33)(H,30,32)
• InChIKey: MKBHAEVSOJWEFM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide (CID 5105743) is N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide.

What is the SMILES notation for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?

The canonical SMILES for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.

What is the InChIKey of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?

The InChIKey is MKBHAEVSOJWEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-34-23-9-5-3-7-21(23)28(33)29-12-13-31-16-26(20-6-2-4-8-22(20)31)37-17-27(32)30-15-19-10-11-24-25(14-19)36-18-35-24/h2-11,14,16H,12-13,15,17-18H2,1H3,(H,29,33)(H,30,32).

What are the key properties of N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide?

N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide has a molecular weight of 517.61 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 5105743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).