5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole

C27H28BrClN4 — CID 600465

IUPAC5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole
SMILESClc1ccccc1-c1nn(CCCCN2CCN(c3ccccc3)CC2)c2ccc(Br)cc12
InChIInChI=1S/C27H28BrClN4/c28-21-12-13-26-24(20-21)27(23-10-4-5-11-25(23)29)30-33(26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2
InChIKeyGRCMBNOFUBQBNT-UHFFFAOYSA-N
MW523.91 g/mol
LogP6.72
Rot. Bonds7

About 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole

5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole (PubChem CID 600465) has the molecular formula C27H28BrClN4 and a molecular weight of 523.91 g/mol. Its IUPAC name is 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole.

Molecular Properties

Compound Name5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole
PubChem CID600465
Molecular FormulaC27H28BrClN4
Molecular Weight523.91 g/mol
Exact Mass522.12
IUPAC Name5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole
SMILESClc1ccccc1-c1nn(CCCCN2CCN(c3ccccc3)CC2)c2ccc(Br)cc12
InChIInChI=1S/C27H28BrClN4/c28-21-12-13-26-24(20-21)27(23-10-4-5-11-25(23)29)30-33(26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2
InChIKeyGRCMBNOFUBQBNT-UHFFFAOYSA-N
XLogP6.72
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole?
The IUPAC name of 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole (CID 600465) is 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole.
What is the SMILES notation for 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole?
The canonical SMILES for 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole is Clc1ccccc1-c1nn(CCCCN2CCN(c3ccccc3)CC2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole?
The InChIKey is GRCMBNOFUBQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClN4/c28-21-12-13-26-24(20-21)27(23-10-4-5-11-25(23)29)30-33(26)15-7-6-14-31-16-18-32(19-17-31)22-8-2-1-3-9-22/h1-5,8-13,20H,6-7,14-19H2.
What are the key properties of 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole?
5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole has a molecular weight of 523.91 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-chlorophenyl)-1-[4-(4-phenylpiperazin-1-yl)butyl]indazole is sourced from PubChem (CID 600465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).