2-(4-benzylpiperazin-1-yl)benzo[cd]indole

C22H21N3 — CID 2325863

IUPAC2-(4-benzylpiperazin-1-yl)benzo[cd]indole
SMILESc1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C22H21N3/c1-2-6-17(7-3-1)16-24-12-14-25(15-13-24)22-19-10-4-8-18-9-5-11-20(23-22)21(18)19/h1-11H,12-16H2
InChIKeyMXJXDBQPBACLHB-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.05
Rot. Bonds2

About 2-(4-benzylpiperazin-1-yl)benzo[cd]indole

2-(4-benzylpiperazin-1-yl)benzo[cd]indole (PubChem CID 2325863) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)benzo[cd]indole.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)benzo[cd]indole
PubChem CID2325863
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name2-(4-benzylpiperazin-1-yl)benzo[cd]indole
SMILESc1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C22H21N3/c1-2-6-17(7-3-1)16-24-12-14-25(15-13-24)22-19-10-4-8-18-9-5-11-20(23-22)21(18)19/h1-11H,12-16H2
InChIKeyMXJXDBQPBACLHB-UHFFFAOYSA-N
XLogP4.05
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)benzo[cd]indole?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)benzo[cd]indole (CID 2325863) is 2-(4-benzylpiperazin-1-yl)benzo[cd]indole.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)benzo[cd]indole?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)benzo[cd]indole is c1ccc(CN2CCN(C3=Nc4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)benzo[cd]indole?
The InChIKey is MXJXDBQPBACLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3/c1-2-6-17(7-3-1)16-24-12-14-25(15-13-24)22-19-10-4-8-18-9-5-11-20(23-22)21(18)19/h1-11H,12-16H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)benzo[cd]indole?
2-(4-benzylpiperazin-1-yl)benzo[cd]indole has a molecular weight of 327.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)benzo[cd]indole is sourced from PubChem (CID 2325863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).