N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine

C31H31Cl2F3N4O — CID 123469586

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine
SMILESC=NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H31Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21H,1,3,12-17,19-20H2
InChIKeyYWMXUOPOZHCEAX-UHFFFAOYSA-N
MW603.52 g/mol
LogP7.92
Rot. Bonds10

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine (PubChem CID 123469586) has the molecular formula C31H31Cl2F3N4O and a molecular weight of 603.52 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine
PubChem CID123469586
Molecular FormulaC31H31Cl2F3N4O
Molecular Weight603.52 g/mol
Exact Mass602.18
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine
SMILESC=NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C31H31Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21H,1,3,12-17,19-20H2
InChIKeyYWMXUOPOZHCEAX-UHFFFAOYSA-N
XLogP7.92
TPSA33.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-1H-indole
CID 134141081
Pan-RAS-IN-1
CID 102004330
N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
CID 67997503
1H-Indole, 3-(2-(4-(4-chlorophenyl)-1-piperazinyl)ethyl)-5-methoxy-1-(phenylmethyl)-
CID 121047
5-[3-(4-chlorophenoxy)propyl]-2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 90680901
7-(4-Chlorophenyl)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine
CID 177651522
7-(4-Chlorophenyl)-1-[(4-methoxyphenyl)methyl]-3-phenylpyrrolo[2,3-c]pyridine
CID 177651636
1-Benzyl-3-[4-(trifluoromethoxy)phenyl]indole
CID 70702179
1-(4-Fluorobenzyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 11292068
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087522
1-Benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 22032903
1-[4-(tert-Butyl)benzyl]-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 22032930

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine?
The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine (CID 123469586) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine is C=NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine?
The InChIKey is YWMXUOPOZHCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F3N4O/c1-37-12-3-13-40-21-26(23-7-9-24(10-8-23)41-31(34,35)36)25-18-22(6-11-30(25)40)19-38-14-16-39(17-15-38)20-27-28(32)4-2-5-29(27)33/h2,4-11,18,21H,1,3,12-17,19-20H2.
What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine has a molecular weight of 603.52 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]methanimine is sourced from PubChem (CID 123469586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).