3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

C36H41Cl2FN6 — CID 145323506

IUPAC3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
SMILESC=C(NCCCn1cc(-c2ccc(F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CNCCN1
InChIInChI=1S/C36H41Cl2FN6/c1-24(35-18-40-13-14-42-35)41-12-3-15-43-22-31(26-7-9-27(39)10-8-26)30-16-25(6-11-36(30)43)19-44-20-29-17-28(44)21-45(29)23-32-33(37)4-2-5-34(32)38/h2,4-11,16,22,28-29,35,40-42H,1,3,12-15,17-21,23H2
InChIKeyPXAOSETZIBYYNF-UHFFFAOYSA-N
MW647.67 g/mol
LogP6.27
Rot. Bonds11

About 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (PubChem CID 145323506) has the molecular formula C36H41Cl2FN6 and a molecular weight of 647.67 g/mol. Its IUPAC name is 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.

Molecular Properties

Compound Name3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
PubChem CID145323506
Molecular FormulaC36H41Cl2FN6
Molecular Weight647.67 g/mol
Exact Mass646.28
IUPAC Name3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
SMILESC=C(NCCCn1cc(-c2ccc(F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CNCCN1
InChIInChI=1S/C36H41Cl2FN6/c1-24(35-18-40-13-14-42-35)41-12-3-15-43-22-31(26-7-9-27(39)10-8-26)30-16-25(6-11-36(30)43)19-44-20-29-17-28(44)21-45(29)23-32-33(37)4-2-5-34(32)38/h2,4-11,16,22,28-29,35,40-42H,1,3,12-15,17-21,23H2
InChIKeyPXAOSETZIBYYNF-UHFFFAOYSA-N
XLogP6.27
TPSA47.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.67
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine with MolForge

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Related Compounds

US10660877, Example 760
CID 134329275
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]pentane-1,5-diamine;hydrochloride
CID 134131323
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134138895
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]pentane-1,5-diamine;hydrochloride
CID 134141881
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-3-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134154047
1-(2-Chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
CID 71539897
1-(2-Chlorophenyl)-9-[9-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]nonyl]pyrido[3,4-b]indole
CID 71716732
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine;hydrochloride
CID 134130879
3-[4-(2,6-dichlorophenyl)-6-(1H-indol-3-yl)-2-pyridinyl]-1H-indole
CID 137643334
3-[[4-[(2,4-Dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1-methylindole
CID 171345474
3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 171352777
3-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-5-fluoro-1H-indole
CID 171355318

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?
The IUPAC name of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (CID 145323506) is 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.
What is the SMILES notation for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?
The canonical SMILES for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is C=C(NCCCn1cc(-c2ccc(F)cc2)c2cc(CN3CC4CC3CN4Cc3c(Cl)cccc3Cl)ccc21)C1CNCCN1.
What is the InChIKey of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?
The InChIKey is PXAOSETZIBYYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2FN6/c1-24(35-18-40-13-14-42-35)41-12-3-15-43-22-31(26-7-9-27(39)10-8-26)30-16-25(6-11-36(30)43)19-44-20-29-17-28(44)21-45(29)23-32-33(37)4-2-5-34(32)38/h2,4-11,16,22,28-29,35,40-42H,1,3,12-15,17-21,23H2.
What are the key properties of 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?
3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine has a molecular weight of 647.67 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is sourced from PubChem (CID 145323506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).