[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C27H26N2O5 — CID 4001325

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 4001325) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
• PubChem CID: 4001325
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
• SMILES: Cc1cc(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26N2O5/c1-17-11-22(18(2)29(17)14-19-7-9-25-26(12-19)34-16-33-25)24(30)15-32-27(31)10-8-20-13-28-23-6-4-3-5-21(20)23/h3-7,9,11-13,28H,8,10,14-16H2,1-2H3
• InChIKey: SGOFPKKPJMKYLI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 4001325) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is Cc1cc(C(=O)COC(=O)CCc2c[nH]c3ccccc23)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

The InChIKey is SGOFPKKPJMKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-17-11-22(18(2)29(17)14-19-7-9-25-26(12-19)34-16-33-25)24(30)15-32-27(31)10-8-20-13-28-23-6-4-3-5-21(20)23/h3-7,9,11-13,28H,8,10,14-16H2,1-2H3.

What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 458.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4001325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).