8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride

C25H35Cl3F2N4 — CID 12855260

IUPAC8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride
SMILESCl.Cl.Cl.Fc1ccc(N2c3ccc(F)cc3C3CN(CCCCN4CCNCC4)CCC32)cc1
InChIInChI=1S/C25H32F2N4.3ClH/c26-19-3-6-21(7-4-19)31-24-8-5-20(27)17-22(24)23-18-30(14-9-25(23)31)13-2-1-12-29-15-10-28-11-16-29;;;/h3-8,17,23,25,28H,1-2,9-16,18H2;3*1H
InChIKeySCEQEWDVPLMLFV-UHFFFAOYSA-N
MW535.94 g/mol
LogP5.23
Rot. Bonds6

About 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride

8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride (PubChem CID 12855260) has the molecular formula C25H35Cl3F2N4 and a molecular weight of 535.94 g/mol. Its IUPAC name is 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride.

Molecular Properties

Compound Name8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride
PubChem CID12855260
Molecular FormulaC25H35Cl3F2N4
Molecular Weight535.94 g/mol
Exact Mass534.19
IUPAC Name8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride
SMILESCl.Cl.Cl.Fc1ccc(N2c3ccc(F)cc3C3CN(CCCCN4CCNCC4)CCC32)cc1
InChIInChI=1S/C25H32F2N4.3ClH/c26-19-3-6-21(7-4-19)31-24-8-5-20(27)17-22(24)23-18-30(14-9-25(23)31)13-2-1-12-29-15-10-28-11-16-29;;;/h3-8,17,23,25,28H,1-2,9-16,18H2;3*1H
InChIKeySCEQEWDVPLMLFV-UHFFFAOYSA-N
XLogP5.23
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride?
The IUPAC name of 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride (CID 12855260) is 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride.
What is the SMILES notation for 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride?
The canonical SMILES for 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride is Cl.Cl.Cl.Fc1ccc(N2c3ccc(F)cc3C3CN(CCCCN4CCNCC4)CCC32)cc1.
What is the InChIKey of 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride?
The InChIKey is SCEQEWDVPLMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4.3ClH/c26-19-3-6-21(7-4-19)31-24-8-5-20(27)17-22(24)23-18-30(14-9-25(23)31)13-2-1-12-29-15-10-28-11-16-29;;;/h3-8,17,23,25,28H,1-2,9-16,18H2;3*1H.
What are the key properties of 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride?
8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride has a molecular weight of 535.94 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-(4-fluorophenyl)-2-(4-piperazin-1-ylbutyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;trihydrochloride is sourced from PubChem (CID 12855260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).