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

C24H29N3O2 — CID 11613115

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole
SMILESc1cc2c(c(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C24H29N3O2/c1-2-8-21-20(7-1)19(18-25-21)6-3-4-11-26-12-14-27(15-13-26)22-9-5-10-23-24(22)29-17-16-28-23/h1-2,5,7-10,18,25H,3-4,6,11-17H2
InChIKeyDDLKKLRIFBJGAF-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.08
Rot. Bonds6

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

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole (PubChem CID 11613115) 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-5-yl)piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole
PubChem CID11613115
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole
SMILESc1cc2c(c(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C24H29N3O2/c1-2-8-21-20(7-1)19(18-25-21)6-3-4-11-26-12-14-27(15-13-26)22-9-5-10-23-24(22)29-17-16-28-23/h1-2,5,7-10,18,25H,3-4,6,11-17H2
InChIKeyDDLKKLRIFBJGAF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole (CID 11613115) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole is c1cc2c(c(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole?
The InChIKey is DDLKKLRIFBJGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-8-21-20(7-1)19(18-25-21)6-3-4-11-26-12-14-27(15-13-26)22-9-5-10-23-24(22)29-17-16-28-23/h1-2,5,7-10,18,25H,3-4,6,11-17H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1H-indole?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-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-5-yl)piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 11613115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).