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

C25H31N3O2 — CID 11603842

IUPAC3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole
SMILESc1cc2c(c(N3CCN(CCCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C25H31N3O2/c1(2-7-20-19-26-22-9-4-3-8-21(20)22)5-12-27-13-15-28(16-14-27)23-10-6-11-24-25(23)30-18-17-29-24/h3-4,6,8-11,19,26H,1-2,5,7,12-18H2
InChIKeyUIIYRSHAVQCSGP-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.47
Rot. Bonds7

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

3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole (PubChem CID 11603842) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole.

Molecular Properties

Compound Name3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole
PubChem CID11603842
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole
SMILESc1cc2c(c(N3CCN(CCCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C25H31N3O2/c1(2-7-20-19-26-22-9-4-3-8-21(20)22)5-12-27-13-15-28(16-14-27)23-10-6-11-24-25(23)30-18-17-29-24/h3-4,6,8-11,19,26H,1-2,5,7,12-18H2
InChIKeyUIIYRSHAVQCSGP-UHFFFAOYSA-N
XLogP4.47
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.47
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-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole?
The IUPAC name of 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole (CID 11603842) is 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole.
What is the SMILES notation for 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole?
The canonical SMILES for 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole is c1cc2c(c(N3CCN(CCCCCc4c[nH]c5ccccc45)CC3)c1)OCCO2.
What is the InChIKey of 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole?
The InChIKey is UIIYRSHAVQCSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1(2-7-20-19-26-22-9-4-3-8-21(20)22)5-12-27-13-15-28(16-14-27)23-10-6-11-24-25(23)30-18-17-29-24/h3-4,6,8-11,19,26H,1-2,5,7,12-18H2.
What are the key properties of 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole?
3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole has a molecular weight of 405.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]pentyl]-1H-indole is sourced from PubChem (CID 11603842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).