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

C21H23N3O2 — CID 11552027

IUPAC3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole
SMILESc1cc2c(c(N3CCN(Cc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C21H23N3O2/c1-2-5-18-17(4-1)16(14-22-18)15-23-8-10-24(11-9-23)19-6-3-7-20-21(19)26-13-12-25-20/h1-7,14,22H,8-13,15H2
InChIKeyUVQHGCKWFYZHSI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.26
Rot. Bonds3

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

3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole (PubChem CID 11552027) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole
PubChem CID11552027
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole
SMILESc1cc2c(c(N3CCN(Cc4c[nH]c5ccccc45)CC3)c1)OCCO2
InChIInChI=1S/C21H23N3O2/c1-2-5-18-17(4-1)16(14-22-18)15-23-8-10-24(11-9-23)19-6-3-7-20-21(19)26-13-12-25-20/h1-7,14,22H,8-13,15H2
InChIKeyUVQHGCKWFYZHSI-UHFFFAOYSA-N
XLogP3.26
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole?
The IUPAC name of 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole (CID 11552027) is 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole?
The canonical SMILES for 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole is c1cc2c(c(N3CCN(Cc4c[nH]c5ccccc45)CC3)c1)OCCO2.
What is the InChIKey of 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole?
The InChIKey is UVQHGCKWFYZHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-5-18-17(4-1)16(14-22-18)15-23-8-10-24(11-9-23)19-6-3-7-20-21(19)26-13-12-25-20/h1-7,14,22H,8-13,15H2.
What are the key properties of 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole?
3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole has a molecular weight of 349.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 11552027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).