3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

C28H28N2O8 — CID 91973663

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 91973663) has the molecular formula C28H28N2O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• PubChem CID: 91973663
• Molecular Formula: C28H28N2O8
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.18
• IUPAC Name: 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
• SMILES: COc1cc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2
• InChI: InChI=1S/C28H28N2O8/c1-15-10-21(31)24(28(33)38-15)18(19-11-22(34-2)26-27(25(19)35-3)37-14-36-26)12-23(32)29-9-8-16-13-30-20-7-5-4-6-17(16)20/h4-7,10-11,13,18,30-31H,8-9,12,14H2,1-3H3,(H,29,32)
• InChIKey: HSYYSBZSYDWKDQ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 132.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?

The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide (CID 91973663) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide.

What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?

The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide is COc1cc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2.

What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?

The InChIKey is HSYYSBZSYDWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8/c1-15-10-21(31)24(28(33)38-15)18(19-11-22(34-2)26-27(25(19)35-3)37-14-36-26)12-23(32)29-9-8-16-13-30-20-7-5-4-6-17(16)20/h4-7,10-11,13,18,30-31H,8-9,12,14H2,1-3H3,(H,29,32).

What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 520.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 91973663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).