3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid

C25H31N3O6 — CID 22725270

IUPAC3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
SMILESCN1CC(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-24-17-18(19-5-2-3-6-20(19)24)9-10-25-11-13-26(14-12-25)21-7-4-8-22-23(21)28-16-15-27-22;3-1(4)2(5)6/h2-8,18H,9-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOMVOWFZPSBGZGU-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid

3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid (PubChem CID 22725270) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid.

Molecular Properties

Compound Name3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
PubChem CID22725270
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Name3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid
SMILESCN1CC(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C23H29N3O2.C2H2O4/c1-24-17-18(19-5-2-3-6-20(19)24)9-10-25-11-13-26(14-12-25)21-7-4-8-22-23(21)28-16-15-27-22;3-1(4)2(5)6/h2-8,18H,9-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyOMVOWFZPSBGZGU-UHFFFAOYSA-N
XLogP2.36
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid?
The IUPAC name of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid (CID 22725270) is 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid.
What is the SMILES notation for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid?
The canonical SMILES for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid is CN1CC(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid?
The InChIKey is OMVOWFZPSBGZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2.C2H2O4/c1-24-17-18(19-5-2-3-6-20(19)24)9-10-25-11-13-26(14-12-25)21-7-4-8-22-23(21)28-16-15-27-22;3-1(4)2(5)6/h2-8,18H,9-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid?
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid has a molecular weight of 469.54 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1-methyl-2,3-dihydroindole;oxalic acid is sourced from PubChem (CID 22725270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).