1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C32H35ClF3N3O2 — CID 129193618

IUPAC1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21
InChIInChI=1S/C32H35ClF3N3O2/c1-2-3-15-39-23-29(24-7-11-28(12-8-24)41-32(34,35)36)31-25(5-4-6-30(31)39)22-38-18-16-37(17-19-38)20-21-40-27-13-9-26(33)10-14-27/h4-14,23H,2-3,15-22H2,1H3
InChIKeyHPCPVVUREHJEHR-UHFFFAOYSA-N
MW586.10 g/mol
LogP7.86
Rot. Bonds11

About 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193618) has the molecular formula C32H35ClF3N3O2 and a molecular weight of 586.10 g/mol. Its IUPAC name is 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193618
Molecular FormulaC32H35ClF3N3O2
Molecular Weight586.10 g/mol
Exact Mass585.24
IUPAC Name1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21
InChIInChI=1S/C32H35ClF3N3O2/c1-2-3-15-39-23-29(24-7-11-28(12-8-24)41-32(34,35)36)31-25(5-4-6-30(31)39)22-38-18-16-37(17-19-38)20-21-40-27-13-9-26(33)10-14-27/h4-14,23H,2-3,15-22H2,1H3
InChIKeyHPCPVVUREHJEHR-UHFFFAOYSA-N
XLogP7.86
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 158635668
3-[3-[4-(trifluoromethoxy)phenyl]-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185925
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193489
3-[5-[[4-[[4-[2-[2-[4-[[1-(3-aminopropyl)-3-[4-(trifluoromethoxy)phenyl]indol-4-yl]methyl]piperazin-1-yl]ethoxy]-5-chlorophenyl]-2-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(2-methoxypyrimidin-5-yl)indol-1-yl]propan-1-amine
CID 129201480
1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
CID 122471403
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193439
1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
CID 129185898
1-butyl-5-[[4-[(3-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193502
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193555
1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193435

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193618) is 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21.
What is the InChIKey of 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is HPCPVVUREHJEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O2/c1-2-3-15-39-23-29(24-7-11-28(12-8-24)41-32(34,35)36)31-25(5-4-6-30(31)39)22-38-18-16-37(17-19-38)20-21-40-27-13-9-26(33)10-14-27/h4-14,23H,2-3,15-22H2,1H3.
What are the key properties of 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 586.10 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).