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

C32H36F3N3O — CID 129193524

IUPAC1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C)cc4)CC3)ccc21
InChIInChI=1S/C32H36F3N3O/c1-3-4-15-38-23-30(27-10-12-28(13-11-27)39-32(33,34)35)29-20-26(9-14-31(29)38)22-37-18-16-36(17-19-37)21-25-7-5-24(2)6-8-25/h5-14,20,23H,3-4,15-19,21-22H2,1-2H3
InChIKeyQKGHSJPMZMCCHG-UHFFFAOYSA-N
MW535.65 g/mol
LogP7.63
Rot. Bonds9

About 1-butyl-5-[[4-[(4-methylphenyl)methyl]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 (PubChem CID 129193524) has the molecular formula C32H36F3N3O and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193524
Molecular FormulaC32H36F3N3O
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C)cc4)CC3)ccc21
InChIInChI=1S/C32H36F3N3O/c1-3-4-15-38-23-30(27-10-12-28(13-11-27)39-32(33,34)35)29-20-26(9-14-31(29)38)22-37-18-16-36(17-19-37)21-25-7-5-24(2)6-8-25/h5-14,20,23H,3-4,15-19,21-22H2,1-2H3
InChIKeyQKGHSJPMZMCCHG-UHFFFAOYSA-N
XLogP7.63
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193524) is 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(C)cc4)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is QKGHSJPMZMCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O/c1-3-4-15-38-23-30(27-10-12-28(13-11-27)39-32(33,34)35)29-20-26(9-14-31(29)38)22-37-18-16-36(17-19-37)21-25-7-5-24(2)6-8-25/h5-14,20,23H,3-4,15-19,21-22H2,1-2H3.
What are the key properties of 1-butyl-5-[[4-[(4-methylphenyl)methyl]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 has a molecular weight of 535.65 g/mol, XLogP of 7.63, 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-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).