3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole

C29H31N3O3 — CID 10276872

About 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole

3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole (PubChem CID 10276872) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole.

Molecular Properties

• Compound Name: 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
• PubChem CID: 10276872
• Molecular Formula: C29H31N3O3
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.24
• IUPAC Name: 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
• SMILES: c1ccc(N2CCN(CCCc3c[nH]c4ccccc34)CC2)c(Oc2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C29H31N3O3/c1-2-8-25-24(7-1)22(21-30-25)6-5-13-31-14-16-32(17-15-31)26-9-3-4-10-27(26)35-23-11-12-28-29(20-23)34-19-18-33-28/h1-4,7-12,20-21,30H,5-6,13-19H2
• InChIKey: NRGTXEUWAJRJMT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 49.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole?

The IUPAC name of 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole (CID 10276872) is 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole.

What is the SMILES notation for 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole?

The canonical SMILES for 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole is c1ccc(N2CCN(CCCc3c[nH]c4ccccc34)CC2)c(Oc2ccc3c(c2)OCCO3)c1.

What is the InChIKey of 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole?

The InChIKey is NRGTXEUWAJRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-8-25-24(7-1)22(21-30-25)6-5-13-31-14-16-32(17-15-31)26-9-3-4-10-27(26)35-23-11-12-28-29(20-23)34-19-18-33-28/h1-4,7-12,20-21,30H,5-6,13-19H2.

What are the key properties of 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole?

3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole has a molecular weight of 469.59 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 10276872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).