1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid

C26H30ClN3O7 — CID 161294384

IUPAC1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCN(Oc4ccccc4Cl)CC3)c12.O=C(O)C(=O)O
InChIInChI=1S/C24H28ClN3O3.C2H2O4/c1-18(29)20-17-27(24-19(20)7-5-10-23(24)30-2)12-6-11-26-13-15-28(16-14-26)31-22-9-4-3-8-21(22)25;3-1(4)2(5)6/h3-5,7-10,17H,6,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZVCIRKCGZGEBFD-UHFFFAOYSA-N
MW531.99 g/mol
LogP3.66
Rot. Bonds8

About 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid

1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid (PubChem CID 161294384) has the molecular formula C26H30ClN3O7 and a molecular weight of 531.99 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
PubChem CID161294384
Molecular FormulaC26H30ClN3O7
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC Name1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCN(Oc4ccccc4Cl)CC3)c12.O=C(O)C(=O)O
InChIInChI=1S/C24H28ClN3O3.C2H2O4/c1-18(29)20-17-27(24-19(20)7-5-10-23(24)30-2)12-6-11-26-13-15-28(16-14-26)31-22-9-4-3-8-21(22)25;3-1(4)2(5)6/h3-5,7-10,17H,6,11-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyZVCIRKCGZGEBFD-UHFFFAOYSA-N
XLogP3.66
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid?
The IUPAC name of 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid (CID 161294384) is 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid is COc1cccc2c(C(C)=O)cn(CCCN3CCN(Oc4ccccc4Cl)CC3)c12.O=C(O)C(=O)O.
What is the InChIKey of 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid?
The InChIKey is ZVCIRKCGZGEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3.C2H2O4/c1-18(29)20-17-27(24-19(20)7-5-10-23(24)30-2)12-6-11-26-13-15-28(16-14-26)31-22-9-4-3-8-21(22)25;3-1(4)2(5)6/h3-5,7-10,17H,6,11-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid?
1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid has a molecular weight of 531.99 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid is sourced from PubChem (CID 161294384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).