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

C41H37ClF2N6 — CID 134131024

IUPACN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6ccc(F)cc6)c45)c32)cc1
InChIInChI=1S/C41H36F2N6.ClH/c42-30-14-10-28(11-15-30)26-48-38-8-3-1-6-32(38)34-18-22-46-36(40(34)48)24-44-20-5-21-45-25-37-41-35(19-23-47-37)33-7-2-4-9-39(33)49(41)27-29-12-16-31(43)17-13-29;/h1-4,6-19,22-23,44-45H,5,20-21,24-27H2;1H
InChIKeyRFWPWJOHSISPKN-UHFFFAOYSA-N
MW687.24 g/mol
LogP8.76
Rot. Bonds12

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

N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride (PubChem CID 134131024) has the molecular formula C41H37ClF2N6 and a molecular weight of 687.24 g/mol. Its IUPAC name is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
PubChem CID134131024
Molecular FormulaC41H37ClF2N6
Molecular Weight687.24 g/mol
Exact Mass686.27
IUPAC NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(Cc6ccc(F)cc6)c45)c32)cc1
InChIInChI=1S/C41H36F2N6.ClH/c42-30-14-10-28(11-15-30)26-48-38-8-3-1-6-32(38)34-18-22-46-36(40(34)48)24-44-20-5-21-45-25-37-41-35(19-23-47-37)33-7-2-4-9-39(33)49(41)27-29-12-16-31(43)17-13-29;/h1-4,6-19,22-23,44-45H,5,20-21,24-27H2;1H
InChIKeyRFWPWJOHSISPKN-UHFFFAOYSA-N
XLogP8.76
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.24
LogP ≤ 58.76
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]propane-1,3-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride (CID 134131024) is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride is Cl.Fc1ccc(Cn2c3ccccc3c3ccnc(CNCCCNCc4nccc5c6ccccc6n(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]propane-1,3-diamine;hydrochloride?
The InChIKey is RFWPWJOHSISPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F2N6.ClH/c42-30-14-10-28(11-15-30)26-48-38-8-3-1-6-32(38)34-18-22-46-36(40(34)48)24-44-20-5-21-45-25-37-41-35(19-23-47-37)33-7-2-4-9-39(33)49(41)27-29-12-16-31(43)17-13-29;/h1-4,6-19,22-23,44-45H,5,20-21,24-27H2;1H.
What are the key properties of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride?
N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 687.24 g/mol, XLogP of 8.76, 12 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]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 134131024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).