1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride

C32H37Cl2N3O6 — CID 174418800

IUPAC1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Cl.Cl.O=C1C(=O)N(CCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H27N3O2.C9H8O4.2ClH/c27-22-20-10-4-5-11-21(20)26(23(22)28)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19;1-5-2-6(8(10)11)4-7(3-5)9(12)13;;/h1-5,8-11H,6-7,12-18H2;2-4H,1H3,(H,10,11)(H,12,13);2*1H
InChIKeyCSXFVFFSYNVUDX-UHFFFAOYSA-N
MW630.57 g/mol
LogP5.05
Rot. Bonds9

About 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride

1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride (PubChem CID 174418800) has the molecular formula C32H37Cl2N3O6 and a molecular weight of 630.57 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride
PubChem CID174418800
Molecular FormulaC32H37Cl2N3O6
Molecular Weight630.57 g/mol
Exact Mass629.21
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride
SMILESCc1cc(C(=O)O)cc(C(=O)O)c1.Cl.Cl.O=C1C(=O)N(CCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C23H27N3O2.C9H8O4.2ClH/c27-22-20-10-4-5-11-21(20)26(23(22)28)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19;1-5-2-6(8(10)11)4-7(3-5)9(12)13;;/h1-5,8-11H,6-7,12-18H2;2-4H,1H3,(H,10,11)(H,12,13);2*1H
InChIKeyCSXFVFFSYNVUDX-UHFFFAOYSA-N
XLogP5.05
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[2-(1-benzylpiperidin-4-yl)ethyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid
CID 174332261
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
1-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]indole-2,3-dione
CID 20502550
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole-2,3-dione
CID 20502497
1-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methoxyindole-2,3-dione
CID 23363894
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-5-methylindole-2,3-dione;dihydrochloride
CID 20502539
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
1-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029246
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
1-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]indole-2,3-dione;dihydrochloride
CID 23363958
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
1-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 7029286

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride (CID 174418800) is 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride is Cc1cc(C(=O)O)cc(C(=O)O)c1.Cl.Cl.O=C1C(=O)N(CCCCN2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride?
The InChIKey is CSXFVFFSYNVUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C9H8O4.2ClH/c27-22-20-10-4-5-11-21(20)26(23(22)28)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19;1-5-2-6(8(10)11)4-7(3-5)9(12)13;;/h1-5,8-11H,6-7,12-18H2;2-4H,1H3,(H,10,11)(H,12,13);2*1H.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride?
1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride has a molecular weight of 630.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)butyl]indole-2,3-dione;5-methylbenzene-1,3-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 174418800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).