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

C23H24ClN5O4 — CID 162313024

IUPAC6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
SMILESClc1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22ClN5.C2H2O4/c22-15-4-5-16-19(24-25-20(16)14-15)7-9-26-10-12-27(13-11-26)21-3-1-2-18-17(21)6-8-23-18;3-1(4)2(5)6/h1-6,8,14,23H,7,9-13H2,(H,24,25);(H,3,4)(H,5,6)
InChIKeyKYGKIKQIOTWVKJ-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.22
Rot. Bonds4

About 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid

6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid (PubChem CID 162313024) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid.

Molecular Properties

Compound Name6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
PubChem CID162313024
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC Name6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid
SMILESClc1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1.O=C(O)C(=O)O
InChIInChI=1S/C21H22ClN5.C2H2O4/c22-15-4-5-16-19(24-25-20(16)14-15)7-9-26-10-12-27(13-11-26)21-3-1-2-18-17(21)6-8-23-18;3-1(4)2(5)6/h1-6,8,14,23H,7,9-13H2,(H,24,25);(H,3,4)(H,5,6)
InChIKeyKYGKIKQIOTWVKJ-UHFFFAOYSA-N
XLogP3.22
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.22
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 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The IUPAC name of 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid (CID 162313024) is 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid.
What is the SMILES notation for 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The canonical SMILES for 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid is Clc1ccc2c(CCN3CCN(c4cccc5[nH]ccc45)CC3)[nH]nc2c1.O=C(O)C(=O)O.
What is the InChIKey of 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
The InChIKey is KYGKIKQIOTWVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5.C2H2O4/c22-15-4-5-16-19(24-25-20(16)14-15)7-9-26-10-12-27(13-11-26)21-3-1-2-18-17(21)6-8-23-18;3-1(4)2(5)6/h1-6,8,14,23H,7,9-13H2,(H,24,25);(H,3,4)(H,5,6).
What are the key properties of 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid?
6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid has a molecular weight of 469.93 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[4-(1H-indol-4-yl)piperazin-1-yl]ethyl]-2H-indazole;oxalic acid is sourced from PubChem (CID 162313024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).