5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole

C36H41Cl3N4O2 — CID 67856503

About 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole

5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 67856503) has the molecular formula C36H41Cl3N4O2 and a molecular weight of 668.11 g/mol. Its IUPAC name is 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

• Compound Name: 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
• PubChem CID: 67856503
• Molecular Formula: C36H41Cl3N4O2
• Molecular Weight: 668.11 g/mol
• Exact Mass: 666.23
• IUPAC Name: 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
• SMILES: ClCCCCc1c[nH]c2ccc(Cl)cc12.Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
• InChI: InChI=1S/C24H28ClN3O2.C12H13Cl2N/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23;13-6-2-1-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-7,15-17,26H,1-3,8-14H2;4-5,7-8,15H,1-3,6H2
• InChIKey: FXZWVIYBWRVRTA-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 56.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.11
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?

The IUPAC name of 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (CID 67856503) is 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.

What is the SMILES notation for 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?

The canonical SMILES for 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is ClCCCCc1c[nH]c2ccc(Cl)cc12.Clc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.

What is the InChIKey of 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?

The InChIKey is FXZWVIYBWRVRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2.C12H13Cl2N/c25-19-4-6-22-21(15-19)18(17-26-22)3-1-2-8-27-9-11-28(12-10-27)20-5-7-23-24(16-20)30-14-13-29-23;13-6-2-1-3-9-8-15-12-5-4-10(14)7-11(9)12/h4-7,15-17,26H,1-3,8-14H2;4-5,7-8,15H,1-3,6H2.

What are the key properties of 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?

5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 668.11 g/mol, XLogP of 9.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 67856503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).