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

C24H29N3O2 — CID 11773729

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
SMILESc1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C24H29N3O2/c1-2-7-22-21(6-1)19(18-25-22)5-3-4-10-26-11-13-27(14-12-26)20-8-9-23-24(17-20)29-16-15-28-23/h1-2,6-9,17-18,25H,3-5,10-16H2
InChIKeyDTDAFQBYHBDFSS-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.08
Rot. Bonds6

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

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 11773729) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
PubChem CID11773729
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
SMILESc1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChIInChI=1S/C24H29N3O2/c1-2-7-22-21(6-1)19(18-25-22)5-3-4-10-26-11-13-27(14-12-26)20-8-9-23-24(17-20)29-16-15-28-23/h1-2,6-9,17-18,25H,3-5,10-16H2
InChIKeyDTDAFQBYHBDFSS-UHFFFAOYSA-N
XLogP4.08
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole (CID 11773729) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is c1ccc2c(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is DTDAFQBYHBDFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-7-22-21(6-1)19(18-25-22)5-3-4-10-26-11-13-27(14-12-26)20-8-9-23-24(17-20)29-16-15-28-23/h1-2,6-9,17-18,25H,3-5,10-16H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole has a molecular weight of 391.52 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 11773729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).