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

C42H39ClF2N6 — CID 134130842

IUPACN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(Cc6ccc(F)cc6)c45)c32)cc1
InChIInChI=1S/C42H38F2N6.ClH/c43-31-15-11-29(12-16-31)27-49-39-9-3-1-7-33(39)35-19-23-47-37(41(35)49)25-45-21-5-6-22-46-26-38-42-36(20-24-48-38)34-8-2-4-10-40(34)50(42)28-30-13-17-32(44)18-14-30;/h1-4,7-20,23-24,45-46H,5-6,21-22,25-28H2;1H
InChIKeyFNACIURSOSGLGO-UHFFFAOYSA-N
MW701.27 g/mol
LogP9.15
Rot. Bonds13

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

N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 134130842) has the molecular formula C42H39ClF2N6 and a molecular weight of 701.27 g/mol. Its IUPAC name is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID134130842
Molecular FormulaC42H39ClF2N6
Molecular Weight701.27 g/mol
Exact Mass700.29
IUPAC NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(Cc6ccc(F)cc6)c45)c32)cc1
InChIInChI=1S/C42H38F2N6.ClH/c43-31-15-11-29(12-16-31)27-49-39-9-3-1-7-33(39)35-19-23-47-37(41(35)49)25-45-21-5-6-22-46-26-38-42-36(20-24-48-38)34-8-2-4-10-40(34)50(42)28-30-13-17-32(44)18-14-30;/h1-4,7-20,23-24,45-46H,5-6,21-22,25-28H2;1H
InChIKeyFNACIURSOSGLGO-UHFFFAOYSA-N
XLogP9.15
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.27
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride (CID 134130842) is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride is Cl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCCNCc4nccc5c6ccccc6n(Cc6ccc(F)cc6)c45)c32)cc1.
What is the InChIKey of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is FNACIURSOSGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F2N6.ClH/c43-31-15-11-29(12-16-31)27-49-39-9-3-1-7-33(39)35-19-23-47-37(41(35)49)25-45-21-5-6-22-46-26-38-42-36(20-24-48-38)34-8-2-4-10-40(34)50(42)28-30-13-17-32(44)18-14-30;/h1-4,7-20,23-24,45-46H,5-6,21-22,25-28H2;1H.
What are the key properties of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride?
N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 701.27 g/mol, XLogP of 9.15, 13 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-1-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 134130842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).