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

C29H30ClN3O3 — CID 10164181

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

6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole (PubChem CID 10164181) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole.

Molecular Properties

• Compound Name: 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
• PubChem CID: 10164181
• Molecular Formula: C29H30ClN3O3
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.20
• IUPAC Name: 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
• SMILES: Clc1ccc2c(CCCN3CCN(c4ccccc4Oc4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
• InChI: InChI=1S/C29H30ClN3O3/c30-22-7-9-24-21(20-31-25(24)18-22)4-3-11-32-12-14-33(15-13-32)26-5-1-2-6-27(26)36-23-8-10-28-29(19-23)35-17-16-34-28/h1-2,5-10,18-20,31H,3-4,11-17H2
• InChIKey: CAURJXXIHPFLBP-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 49.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole (CID 10164181) is 6-chloro-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 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole?

The canonical SMILES for 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole is Clc1ccc2c(CCCN3CCN(c4ccccc4Oc4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.

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

The InChIKey is CAURJXXIHPFLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c30-22-7-9-24-21(20-31-25(24)18-22)4-3-11-32-12-14-33(15-13-32)26-5-1-2-6-27(26)36-23-8-10-28-29(19-23)35-17-16-34-28/h1-2,5-10,18-20,31H,3-4,11-17H2.

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

6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole has a molecular weight of 504.03 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole is sourced from PubChem (CID 10164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).