N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride

C43H41ClF2N6 — CID 134143282

IUPACN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(Cc6ccc(F)cc6)c5cn4)ncc32)cc1
InChIInChI=1S/C43H40F2N6.ClH/c44-32-16-12-30(13-17-32)28-50-40-10-4-2-8-36(40)38-22-34(48-26-42(38)50)24-46-20-6-1-7-21-47-25-35-23-39-37-9-3-5-11-41(37)51(43(39)27-49-35)29-31-14-18-33(45)19-15-31;/h2-5,8-19,22-23,26-27,46-47H,1,6-7,20-21,24-25,28-29H2;1H
InChIKeyBFQKWAOLDVKWJC-UHFFFAOYSA-N
MW715.29 g/mol
LogP9.54
Rot. Bonds14

About N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride

N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride (PubChem CID 134143282) has the molecular formula C43H41ClF2N6 and a molecular weight of 715.29 g/mol. Its IUPAC name is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
PubChem CID134143282
Molecular FormulaC43H41ClF2N6
Molecular Weight715.29 g/mol
Exact Mass714.30
IUPAC NameN,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
SMILESCl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(Cc6ccc(F)cc6)c5cn4)ncc32)cc1
InChIInChI=1S/C43H40F2N6.ClH/c44-32-16-12-30(13-17-32)28-50-40-10-4-2-8-36(40)38-22-34(48-26-42(38)50)24-46-20-6-1-7-21-47-25-35-23-39-37-9-3-5-11-41(37)51(43(39)27-49-35)29-31-14-18-33(45)19-15-31;/h2-5,8-19,22-23,26-27,46-47H,1,6-7,20-21,24-25,28-29H2;1H
InChIKeyBFQKWAOLDVKWJC-UHFFFAOYSA-N
XLogP9.54
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.29
LogP ≤ 59.54
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-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
The IUPAC name of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride (CID 134143282) is N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
The canonical SMILES for N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride is Cl.Fc1ccc(Cn2c3ccccc3c3cc(CNCCCCCNCc4cc5c6ccccc6n(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]pentane-1,5-diamine;hydrochloride?
The InChIKey is BFQKWAOLDVKWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F2N6.ClH/c44-32-16-12-30(13-17-32)28-50-40-10-4-2-8-36(40)38-22-34(48-26-42(38)50)24-46-20-6-1-7-21-47-25-35-23-39-37-9-3-5-11-41(37)51(43(39)27-49-35)29-31-14-18-33(45)19-15-31;/h2-5,8-19,22-23,26-27,46-47H,1,6-7,20-21,24-25,28-29H2;1H.
What are the key properties of N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride?
N,N'-bis[[9-[(4-fluorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride has a molecular weight of 715.29 g/mol, XLogP of 9.54, 14 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]pentane-1,5-diamine;hydrochloride is sourced from PubChem (CID 134143282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).