2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid

C24H29N3O5 — CID 24761174

IUPAC2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid
SMILESCC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O.C2H2O4/c1-18-15-20-9-5-6-10-21(20)25(18)22(26)17-24-13-11-23(12-14-24)16-19-7-3-2-4-8-19;3-1(4)2(5)6/h2-10,18H,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyXSESBBYOJHOQGX-UHFFFAOYSA-N
MW439.51 g/mol
LogP1.94
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid

2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid (PubChem CID 24761174) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid
PubChem CID24761174
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid
SMILESCC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O.C2H2O4/c1-18-15-20-9-5-6-10-21(20)25(18)22(26)17-24-13-11-23(12-14-24)16-19-7-3-2-4-8-19;3-1(4)2(5)6/h2-10,18H,11-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyXSESBBYOJHOQGX-UHFFFAOYSA-N
XLogP1.94
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid (CID 24761174) is 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid is CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid?
The InChIKey is XSESBBYOJHOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.C2H2O4/c1-18-15-20-9-5-6-10-21(20)25(18)22(26)17-24-13-11-23(12-14-24)16-19-7-3-2-4-8-19;3-1(4)2(5)6/h2-10,18H,11-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid?
2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid has a molecular weight of 439.51 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 24761174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).