3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol

C24H29N3O3 — CID 11395680

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H29N3O3/c28-20-5-6-22-21(16-20)18(17-25-22)3-1-2-8-26-9-11-27(12-10-26)19-4-7-23-24(15-19)30-14-13-29-23/h4-7,15-17,25,28H,1-3,8-14H2
InChIKeyZGRIICNJMQCNJE-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.79
Rot. Bonds6

About 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol (PubChem CID 11395680) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol
PubChem CID11395680
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol
SMILESOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C24H29N3O3/c28-20-5-6-22-21(16-20)18(17-25-22)3-1-2-8-26-9-11-27(12-10-26)19-4-7-23-24(15-19)30-14-13-29-23/h4-7,15-17,25,28H,1-3,8-14H2
InChIKeyZGRIICNJMQCNJE-UHFFFAOYSA-N
XLogP3.79
TPSA60.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol (CID 11395680) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol is Oc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol?
The InChIKey is ZGRIICNJMQCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-20-5-6-22-21(16-20)18(17-25-22)3-1-2-8-26-9-11-27(12-10-26)19-4-7-23-24(15-19)30-14-13-29-23/h4-7,15-17,25,28H,1-3,8-14H2.
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indol-5-ol has a molecular weight of 407.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-indol-5-ol is sourced from PubChem (CID 11395680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).