4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride

C26H33Cl2FN4O — CID 67969363

IUPAC4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)C(C)(C)NCC2
InChIInChI=1S/C26H31FN4O.2ClH/c1-26(2)25-21-9-8-20(16-23(21)29(3)22(25)10-12-28-26)31-15-14-30(17-24(31)32)13-11-18-4-6-19(27)7-5-18;;/h4-9,16,28H,10-15,17H2,1-3H3;2*1H
InChIKeyACUKBQSAJVEFOE-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.43
Rot. Bonds4

About 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride

4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride (PubChem CID 67969363) has the molecular formula C26H33Cl2FN4O and a molecular weight of 507.48 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
PubChem CID67969363
Molecular FormulaC26H33Cl2FN4O
Molecular Weight507.48 g/mol
Exact Mass506.20
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
SMILESCl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)C(C)(C)NCC2
InChIInChI=1S/C26H31FN4O.2ClH/c1-26(2)25-21-9-8-20(16-23(21)29(3)22(25)10-12-28-26)31-15-14-30(17-24(31)32)13-11-18-4-6-19(27)7-5-18;;/h4-9,16,28H,10-15,17H2,1-3H3;2*1H
InChIKeyACUKBQSAJVEFOE-UHFFFAOYSA-N
XLogP4.43
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride (CID 67969363) is 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride is Cl.Cl.Cn1c2c(c3ccc(N4CCN(CCc5ccc(F)cc5)CC4=O)cc31)C(C)(C)NCC2.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride?
The InChIKey is ACUKBQSAJVEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O.2ClH/c1-26(2)25-21-9-8-20(16-23(21)29(3)22(25)10-12-28-26)31-15-14-30(17-24(31)32)13-11-18-4-6-19(27)7-5-18;;/h4-9,16,28H,10-15,17H2,1-3H3;2*1H.
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride?
4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride has a molecular weight of 507.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride is sourced from PubChem (CID 67969363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).