3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid

C23H25N5O4 — CID 162321562

IUPAC3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1
InChIInChI=1S/C21H23N5.C2H2O4/c1-2-5-19-16(4-1)20(24-23-19)9-11-25-12-14-26(15-13-25)21-7-3-6-18-17(21)8-10-22-18;3-1(4)2(5)6/h1-8,10,22H,9,11-15H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyUDIOMUQBVFBCSR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.56
Rot. Bonds4

About 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid

3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid (PubChem CID 162321562) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid.

Molecular Properties

Compound Name3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
PubChem CID162321562
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1
InChIInChI=1S/C21H23N5.C2H2O4/c1-2-5-19-16(4-1)20(24-23-19)9-11-25-12-14-26(15-13-25)21-7-3-6-18-17(21)8-10-22-18;3-1(4)2(5)6/h1-8,10,22H,9,11-15H2,(H,23,24);(H,3,4)(H,5,6)
InChIKeyUDIOMUQBVFBCSR-UHFFFAOYSA-N
XLogP2.56
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The IUPAC name of 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid (CID 162321562) is 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid.
What is the SMILES notation for 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The canonical SMILES for 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid is O=C(O)C(=O)O.c1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1.
What is the InChIKey of 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The InChIKey is UDIOMUQBVFBCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5.C2H2O4/c1-2-5-19-16(4-1)20(24-23-19)9-11-25-12-14-26(15-13-25)21-7-3-6-18-17(21)8-10-22-18;3-1(4)2(5)6/h1-8,10,22H,9,11-15H2,(H,23,24);(H,3,4)(H,5,6).
What are the key properties of 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid has a molecular weight of 435.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid is sourced from PubChem (CID 162321562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).