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

C32H35ClF3N3O — CID 129193531

IUPAC1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCc4ccccc4Cl)CC3)cccc21
InChIInChI=1S/C32H35ClF3N3O/c1-2-3-16-39-23-28(24-11-13-27(14-12-24)40-32(34,35)36)31-26(8-6-10-30(31)39)22-38-20-18-37(19-21-38)17-15-25-7-4-5-9-29(25)33/h4-14,23H,2-3,15-22H2,1H3
InChIKeyWBNXVJUNTBTMKV-UHFFFAOYSA-N
MW570.10 g/mol
LogP8.02
Rot. Bonds10

About 1-butyl-4-[[4-[2-(2-chlorophenyl)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 (PubChem CID 129193531) has the molecular formula C32H35ClF3N3O and a molecular weight of 570.10 g/mol. Its IUPAC name is 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193531
Molecular FormulaC32H35ClF3N3O
Molecular Weight570.10 g/mol
Exact Mass569.24
IUPAC Name1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCc4ccccc4Cl)CC3)cccc21
InChIInChI=1S/C32H35ClF3N3O/c1-2-3-16-39-23-28(24-11-13-27(14-12-24)40-32(34,35)36)31-26(8-6-10-30(31)39)22-38-20-18-37(19-21-38)17-15-25-7-4-5-9-29(25)33/h4-14,23H,2-3,15-22H2,1H3
InChIKeyWBNXVJUNTBTMKV-UHFFFAOYSA-N
XLogP8.02
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.10
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193531) is 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(CCc4ccccc4Cl)CC3)cccc21.
What is the InChIKey of 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is WBNXVJUNTBTMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O/c1-2-3-16-39-23-28(24-11-13-27(14-12-24)40-32(34,35)36)31-26(8-6-10-30(31)39)22-38-20-18-37(19-21-38)17-15-25-7-4-5-9-29(25)33/h4-14,23H,2-3,15-22H2,1H3.
What are the key properties of 1-butyl-4-[[4-[2-(2-chlorophenyl)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 has a molecular weight of 570.10 g/mol, XLogP of 8.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).