1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid

C31H32N2O6 — CID 174332261

IUPAC1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1C(=O)N(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H24N2O2.C9H8O4/c25-21-19-8-4-5-9-20(19)24(22(21)26)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-9,17H,10-16H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyXTHHBRHARVCSPJ-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.91
Rot. Bonds7

About 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid

1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174332261) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174332261
Molecular FormulaC31H32N2O6
Molecular Weight528.61 g/mol
Exact Mass528.23
IUPAC Name1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.O=C1C(=O)N(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C22H24N2O2.C9H8O4/c25-21-19-8-4-5-9-20(19)24(22(21)26)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-9,17H,10-16H2;2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyXTHHBRHARVCSPJ-UHFFFAOYSA-N
XLogP4.91
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174418800
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
5-amino-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 10473914
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]indole-2,3-dione
CID 20502550
2-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-1,2-benzoxazol-3-one
CID 22068236
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid (CID 174332261) is 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)cc(C(=O)O)c1.O=C1C(=O)N(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is XTHHBRHARVCSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.C9H8O4/c25-21-19-8-4-5-9-20(19)24(22(21)26)15-12-17-10-13-23(14-11-17)16-18-6-2-1-3-7-18;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h1-9,17H,10-16H2;2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid?
1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174332261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).