1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C31H32ClF4N3O — CID 129193489

IUPAC1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(F)c4Cl)CC3)ccc21
InChIInChI=1S/C31H32ClF4N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(33)30(24)32/h4-12,18,21H,2-3,13-17,19-20H2,1H3
InChIKeyUBFDHYRZCYSAES-UHFFFAOYSA-N
MW574.06 g/mol
LogP8.12
Rot. Bonds9

About 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193489) has the molecular formula C31H32ClF4N3O and a molecular weight of 574.06 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193489
Molecular FormulaC31H32ClF4N3O
Molecular Weight574.06 g/mol
Exact Mass573.22
IUPAC Name1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(F)c4Cl)CC3)ccc21
InChIInChI=1S/C31H32ClF4N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(33)30(24)32/h4-12,18,21H,2-3,13-17,19-20H2,1H3
InChIKeyUBFDHYRZCYSAES-UHFFFAOYSA-N
XLogP8.12
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.06
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193439
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
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
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-pyridin-2-ylpropyl)-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193555
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
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
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185835
1-butyl-4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193618

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193489) is 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(F)c4Cl)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is UBFDHYRZCYSAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF4N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(33)30(24)32/h4-12,18,21H,2-3,13-17,19-20H2,1H3.
What are the key properties of 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 574.06 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).