4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid

C34H35ClFN3O3 — CID 67226593

IUPAC4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid
SMILESCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)C1
InChIInChI=1S/C34H35ClFN3O3/c1-34(2)11-9-27(22-3-5-25(35)6-4-22)24(20-34)21-38-13-15-39(16-14-38)26-7-8-28(33(40)41)31(18-26)42-32-17-23-10-12-37-30(23)19-29(32)36/h3-8,10,12,17-19,37H,9,11,13-16,20-21H2,1-2H3,(H,40,41)
InChIKeyJUQVQAQIVKCAQP-UHFFFAOYSA-N
MW588.12 g/mol
LogP8.24
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid (PubChem CID 67226593) has the molecular formula C34H35ClFN3O3 and a molecular weight of 588.12 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid
PubChem CID67226593
Molecular FormulaC34H35ClFN3O3
Molecular Weight588.12 g/mol
Exact Mass587.24
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid
SMILESCC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)C1
InChIInChI=1S/C34H35ClFN3O3/c1-34(2)11-9-27(22-3-5-25(35)6-4-22)24(20-34)21-38-13-15-39(16-14-38)26-7-8-28(33(40)41)31(18-26)42-32-17-23-10-12-37-30(23)19-29(32)36/h3-8,10,12,17-19,37H,9,11,13-16,20-21H2,1-2H3,(H,40,41)
InChIKeyJUQVQAQIVKCAQP-UHFFFAOYSA-N
XLogP8.24
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.12
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid 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 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid (CID 67226593) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid is CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid?
The InChIKey is JUQVQAQIVKCAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O3/c1-34(2)11-9-27(22-3-5-25(35)6-4-22)24(20-34)21-38-13-15-39(16-14-38)26-7-8-28(33(40)41)31(18-26)42-32-17-23-10-12-37-30(23)19-29(32)36/h3-8,10,12,17-19,37H,9,11,13-16,20-21H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid?
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid has a molecular weight of 588.12 g/mol, XLogP of 8.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6-fluoro-1H-indol-5-yl)oxy]benzoic acid is sourced from PubChem (CID 67226593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).