ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate

C28H32N2O5 — CID 46131396

About ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate

ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate (PubChem CID 46131396) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
• PubChem CID: 46131396
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CC(c2ccc3c(c2)OCO3)c2c[nH]c3c(CC)cccc23)CC1
• InChI: InChI=1S/C28H32N2O5/c1-3-18-6-5-7-21-23(16-29-27(18)21)22(20-8-9-24-25(14-20)35-17-34-24)15-26(31)30-12-10-19(11-13-30)28(32)33-4-2/h5-9,14,16,19,22,29H,3-4,10-13,15,17H2,1-2H3
• InChIKey: MRXBDDNFHODVIZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate (CID 46131396) is ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CC(c2ccc3c(c2)OCO3)c2c[nH]c3c(CC)cccc23)CC1.

What is the InChIKey of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?

The InChIKey is MRXBDDNFHODVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-18-6-5-7-21-23(16-29-27(18)21)22(20-8-9-24-25(14-20)35-17-34-24)15-26(31)30-12-10-19(11-13-30)28(32)33-4-2/h5-9,14,16,19,22,29H,3-4,10-13,15,17H2,1-2H3.

What are the key properties of ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate?

ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46131396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).