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

C26H30N4O4 — CID 162332362

IUPAC3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C24H28N4.C2H2O4/c1-2-8-22-20(7-1)19(18-26-22)6-3-4-13-27-14-16-28(17-15-27)24-10-5-9-23-21(24)11-12-25-23;3-1(4)2(5)6/h1-2,5,7-12,18,25-26H,3-4,6,13-17H2;(H,3,4)(H,5,6)
InChIKeyLHYRTBAJBRVBGW-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.95
Rot. Bonds6

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

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid (PubChem CID 162332362) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid
PubChem CID162332362
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1
InChIInChI=1S/C24H28N4.C2H2O4/c1-2-8-22-20(7-1)19(18-26-22)6-3-4-13-27-14-16-28(17-15-27)24-10-5-9-23-21(24)11-12-25-23;3-1(4)2(5)6/h1-2,5,7-12,18,25-26H,3-4,6,13-17H2;(H,3,4)(H,5,6)
InChIKeyLHYRTBAJBRVBGW-UHFFFAOYSA-N
XLogP3.95
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid?
The IUPAC name of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid (CID 162332362) is 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid.
What is the SMILES notation for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid?
The canonical SMILES for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid is O=C(O)C(=O)O.c1ccc2c(CCCCN3CCN(c4cccc5[nH]ccc45)CC3)c[nH]c2c1.
What is the InChIKey of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid?
The InChIKey is LHYRTBAJBRVBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4.C2H2O4/c1-2-8-22-20(7-1)19(18-26-22)6-3-4-13-27-14-16-28(17-15-27)24-10-5-9-23-21(24)11-12-25-23;3-1(4)2(5)6/h1-2,5,7-12,18,25-26H,3-4,6,13-17H2;(H,3,4)(H,5,6).
What are the key properties of 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid?
3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid has a molecular weight of 462.55 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butyl]-1H-indole;oxalic acid is sourced from PubChem (CID 162332362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).