N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

C28H27N3O6S — CID 4081060

About N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 4081060) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• PubChem CID: 4081060
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1OC
• InChI: InChI=1S/C28H27N3O6S/c1-34-22-9-7-18(13-24(22)35-2)28(33)29-11-12-31-15-26(20-5-3-4-6-21(20)31)38-16-27(32)30-19-8-10-23-25(14-19)37-17-36-23/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: QIJGAQDZIDALBH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 4081060) is N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)cc1OC.

What is the InChIKey of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

The InChIKey is QIJGAQDZIDALBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-34-22-9-7-18(13-24(22)35-2)28(33)29-11-12-31-15-26(20-5-3-4-6-21(20)31)38-16-27(32)30-19-8-10-23-25(14-19)37-17-36-23/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?

N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 533.61 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4081060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).