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

C32H35ClF3N3O — CID 129193530

IUPAC1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)cc4C)CC3)ccc21
InChIInChI=1S/C32H35ClF3N3O/c1-3-4-13-39-22-30(25-7-10-28(11-8-25)40-32(34,35)36)29-19-24(5-12-31(29)39)20-37-14-16-38(17-15-37)21-26-6-9-27(33)18-23(26)2/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3
InChIKeyQSIQEITVVBNEQU-UHFFFAOYSA-N
MW570.10 g/mol
LogP8.29
Rot. Bonds9

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

1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193530) has the molecular formula C32H35ClF3N3O and a molecular weight of 570.10 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193530
Molecular FormulaC32H35ClF3N3O
Molecular Weight570.10 g/mol
Exact Mass569.24
IUPAC Name1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)cc4C)CC3)ccc21
InChIInChI=1S/C32H35ClF3N3O/c1-3-4-13-39-22-30(25-7-10-28(11-8-25)40-32(34,35)36)29-19-24(5-12-31(29)39)20-37-14-16-38(17-15-37)21-26-6-9-27(33)18-23(26)2/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3
InChIKeyQSIQEITVVBNEQU-UHFFFAOYSA-N
XLogP8.29
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 58.29
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-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193530) is 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)cc4C)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is QSIQEITVVBNEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O/c1-3-4-13-39-22-30(25-7-10-28(11-8-25)40-32(34,35)36)29-19-24(5-12-31(29)39)20-37-14-16-38(17-15-37)21-26-6-9-27(33)18-23(26)2/h5-12,18-19,22H,3-4,13-17,20-21H2,1-2H3.
What are the key properties of 1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-[(4-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 570.10 g/mol, XLogP of 8.29, 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-chloro-2-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).