N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride

C44H43ClF2N6 — CID 134131433

IUPACN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccc(F)cc6)c5cn4)ncc32)cc1
InChIInChI=1S/C44H42F2N6.ClH/c45-33-17-13-31(14-18-33)29-51-41-11-5-3-9-37(41)39-23-35(49-27-43(39)51)25-47-21-7-1-2-8-22-48-26-36-24-40-38-10-4-6-12-42(38)52(44(40)28-50-36)30-32-15-19-34(46)20-16-32;/h3-6,9-20,23-24,27-28,47-48H,1-2,7-8,21-22,25-26,29-30H2;1H
InChIKeyLRRCCGFOCLWZAA-UHFFFAOYSA-N
MW729.32 g/mol
LogP9.93
Rot. Bonds15

About N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride

N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride (PubChem CID 134131433) has the molecular formula C44H43ClF2N6 and a molecular weight of 729.32 g/mol. Its IUPAC name is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride
PubChem CID134131433
Molecular FormulaC44H43ClF2N6
Molecular Weight729.32 g/mol
Exact Mass728.32
IUPAC NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccc(F)cc6)c5cn4)ncc32)cc1
InChIInChI=1S/C44H42F2N6.ClH/c45-33-17-13-31(14-18-33)29-51-41-11-5-3-9-37(41)39-23-35(49-27-43(39)51)25-47-21-7-1-2-8-22-48-26-36-24-40-38-10-4-6-12-42(38)52(44(40)28-50-36)30-32-15-19-34(46)20-16-32;/h3-6,9-20,23-24,27-28,47-48H,1-2,7-8,21-22,25-26,29-30H2;1H
InChIKeyLRRCCGFOCLWZAA-UHFFFAOYSA-N
XLogP9.93
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.32
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride 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 N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride (CID 134131433) is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride is Cl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCCNCc4cc5c6ccccc6n(Cc6ccc(F)cc6)c5cn4)ncc32)cc1.
What is the InChIKey of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is LRRCCGFOCLWZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N6.ClH/c45-33-17-13-31(14-18-33)29-51-41-11-5-3-9-37(41)39-23-35(49-27-43(39)51)25-47-21-7-1-2-8-22-48-26-36-24-40-38-10-4-6-12-42(38)52(44(40)28-50-36)30-32-15-19-34(46)20-16-32;/h3-6,9-20,23-24,27-28,47-48H,1-2,7-8,21-22,25-26,29-30H2;1H.
What are the key properties of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride?
N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 729.32 g/mol, XLogP of 9.93, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 134131433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).