1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid

C24H27N3O7 — CID 644628

IUPAC1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O3.C2H2O4/c1-27-18-6-8-19(9-7-18)28-16-22(26)25-12-10-24(11-13-25)15-17-14-23-21-5-3-2-4-20(17)21;3-1(4)2(5)6/h2-9,14,23H,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDGOAZVMSKWESG-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.06
Rot. Bonds6

About 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid

1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (PubChem CID 644628) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
PubChem CID644628
Molecular FormulaC24H27N3O7
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H25N3O3.C2H2O4/c1-27-18-6-8-19(9-7-18)28-16-22(26)25-12-10-24(11-13-25)15-17-14-23-21-5-3-2-4-20(17)21;3-1(4)2(5)6/h2-9,14,23H,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDGOAZVMSKWESG-UHFFFAOYSA-N
XLogP2.06
TPSA132.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (CID 644628) is 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is COc1ccc(OCC(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The InChIKey is XDGOAZVMSKWESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3.C2H2O4/c1-27-18-6-8-19(9-7-18)28-16-22(26)25-12-10-24(11-13-25)15-17-14-23-21-5-3-2-4-20(17)21;3-1(4)2(5)6/h2-9,14,23H,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid has a molecular weight of 469.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 644628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).