[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

C35H42ClF3N4O — CID 129193571

IUPAC[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)(C)CCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C35H42ClF3N4O/c1-34(2,3)13-6-14-43-24-31(29-11-10-28(20-27(29)21-40)44-35(37,38)39)30-19-25(9-12-33(30)43)22-41-15-17-42(18-16-41)23-26-7-4-5-8-32(26)36/h4-5,7-12,19-20,24H,6,13-18,21-23,40H2,1-3H3
InChIKeyUQODTBNNYQAPRW-UHFFFAOYSA-N
MW627.20 g/mol
LogP8.46
Rot. Bonds10

About [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129193571) has the molecular formula C35H42ClF3N4O and a molecular weight of 627.20 g/mol. Its IUPAC name is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID129193571
Molecular FormulaC35H42ClF3N4O
Molecular Weight627.20 g/mol
Exact Mass626.30
IUPAC Name[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCC(C)(C)CCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C35H42ClF3N4O/c1-34(2,3)13-6-14-43-24-31(29-11-10-28(20-27(29)21-40)44-35(37,38)39)30-19-25(9-12-33(30)43)22-41-15-17-42(18-16-41)23-26-7-4-5-8-32(26)36/h4-5,7-12,19-20,24H,6,13-18,21-23,40H2,1-3H3
InChIKeyUQODTBNNYQAPRW-UHFFFAOYSA-N
XLogP8.46
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.20
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129193571) is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is CC(C)(C)CCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is UQODTBNNYQAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClF3N4O/c1-34(2,3)13-6-14-43-24-31(29-11-10-28(20-27(29)21-40)44-35(37,38)39)30-19-25(9-12-33(30)43)22-41-15-17-42(18-16-41)23-26-7-4-5-8-32(26)36/h4-5,7-12,19-20,24H,6,13-18,21-23,40H2,1-3H3.
What are the key properties of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 627.20 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129193571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).