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

C35H33ClF3N3O — CID 129193487

IUPAC5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C35H33ClF3N3O/c1-2-25-6-5-8-29(20-25)42-24-32(27-11-13-30(14-12-27)43-35(37,38)39)31-21-26(10-15-34(31)42)22-40-16-18-41(19-17-40)23-28-7-3-4-9-33(28)36/h3-15,20-21,24H,2,16-19,22-23H2,1H3
InChIKeyLKYFTISWPQDPMR-UHFFFAOYSA-N
MW604.12 g/mol
LogP8.73
Rot. Bonds8

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

5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193487) has the molecular formula C35H33ClF3N3O and a molecular weight of 604.12 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193487
Molecular FormulaC35H33ClF3N3O
Molecular Weight604.12 g/mol
Exact Mass603.23
IUPAC Name5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1
InChIInChI=1S/C35H33ClF3N3O/c1-2-25-6-5-8-29(20-25)42-24-32(27-11-13-30(14-12-27)43-35(37,38)39)31-21-26(10-15-34(31)42)22-40-16-18-41(19-17-40)23-28-7-3-4-9-33(28)36/h3-15,20-21,24H,2,16-19,22-23H2,1H3
InChIKeyLKYFTISWPQDPMR-UHFFFAOYSA-N
XLogP8.73
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.12
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193487) is 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole is CCc1cccc(-n2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5Cl)CC4)ccc32)c1.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is LKYFTISWPQDPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClF3N3O/c1-2-25-6-5-8-29(20-25)42-24-32(27-11-13-30(14-12-27)43-35(37,38)39)31-21-26(10-15-34(31)42)22-40-16-18-41(19-17-40)23-28-7-3-4-9-33(28)36/h3-15,20-21,24H,2,16-19,22-23H2,1H3.
What are the key properties of 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole?
5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 604.12 g/mol, XLogP of 8.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(3-ethylphenyl)-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).