3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid

C25H28N4O4 — CID 162325861

IUPAC3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C23H26N4.C2H2O4/c1-2-7-21-19(6-1)18(17-25-21)5-4-12-26-13-15-27(16-14-26)23-9-3-8-22-20(23)10-11-24-22;3-1(4)2(5)6/h1-3,6-11,17,24-25H,4-5,12-16H2;(H,3,4)(H,5,6)
InChIKeyKTKKCNOETUMMGI-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid

3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid (PubChem CID 162325861) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid
PubChem CID162325861
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C23H26N4.C2H2O4/c1-2-7-21-19(6-1)18(17-25-21)5-4-12-26-13-15-27(16-14-26)23-9-3-8-22-20(23)10-11-24-22;3-1(4)2(5)6/h1-3,6-11,17,24-25H,4-5,12-16H2;(H,3,4)(H,5,6)
InChIKeyKTKKCNOETUMMGI-UHFFFAOYSA-N
XLogP3.56
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid (CID 162325861) is 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid is O=C(O)C(=O)O.c1ccc2c(CCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1.
What is the InChIKey of 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid?
The InChIKey is KTKKCNOETUMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4.C2H2O4/c1-2-7-21-19(6-1)18(17-25-21)5-4-12-26-13-15-27(16-14-26)23-9-3-8-22-20(23)10-11-24-22;3-1(4)2(5)6/h1-3,6-11,17,24-25H,4-5,12-16H2;(H,3,4)(H,5,6).
What are the key properties of 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid?
3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid has a molecular weight of 448.52 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1H-indol-4-yl)piperazin-1-yl]propyl]-1H-indole;oxalic acid is sourced from PubChem (CID 162325861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).