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

C32H35ClF3N3O — CID 129193529

IUPAC1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(CCc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H35ClF3N3O/c1-2-3-15-39-23-29(25-9-11-27(12-10-25)40-32(34,35)36)28-21-24(8-13-31(28)39)22-38-19-17-37(18-20-38)16-14-26-6-4-5-7-30(26)33/h4-13,21,23H,2-3,14-20,22H2,1H3
InChIKeyAGTPOHSBNXXENS-UHFFFAOYSA-N
MW570.10 g/mol
LogP8.02
Rot. Bonds10

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

1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193529) has the molecular formula C32H35ClF3N3O and a molecular weight of 570.10 g/mol. Its IUPAC name is 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193529
Molecular FormulaC32H35ClF3N3O
Molecular Weight570.10 g/mol
Exact Mass569.24
IUPAC Name1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(CCc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H35ClF3N3O/c1-2-3-15-39-23-29(25-9-11-27(12-10-25)40-32(34,35)36)28-21-24(8-13-31(28)39)22-38-19-17-37(18-20-38)16-14-26-6-4-5-7-30(26)33/h4-13,21,23H,2-3,14-20,22H2,1H3
InChIKeyAGTPOHSBNXXENS-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-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193529) is 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(CCc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is AGTPOHSBNXXENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N3O/c1-2-3-15-39-23-29(25-9-11-27(12-10-25)40-32(34,35)36)28-21-24(8-13-31(28)39)22-38-19-17-37(18-20-38)16-14-26-6-4-5-7-30(26)33/h4-13,21,23H,2-3,14-20,22H2,1H3.
What are the key properties of 1-butyl-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[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-5-[[4-[2-(2-chlorophenyl)ethyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).