1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole

C29H33N3 — CID 4519407

IUPAC1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2
InChIKeyLMHLQJPFNQJKMD-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.83
Rot. Bonds8

About 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole

1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole (PubChem CID 4519407) has the molecular formula C29H33N3 and a molecular weight of 423.60 g/mol. Its IUPAC name is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole.

Molecular Properties

Compound Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole
PubChem CID4519407
Molecular FormulaC29H33N3
Molecular Weight423.60 g/mol
Exact Mass423.27
IUPAC Name1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole
SMILESc1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ccccc43)CC2)cc1
InChIInChI=1S/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2
InChIKeyLMHLQJPFNQJKMD-UHFFFAOYSA-N
XLogP5.83
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole?
The IUPAC name of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole (CID 4519407) is 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole.
What is the SMILES notation for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole?
The canonical SMILES for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole is c1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole?
The InChIKey is LMHLQJPFNQJKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2.
What are the key properties of 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole?
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole has a molecular weight of 423.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole is sourced from PubChem (CID 4519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).