4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid

C34H35ClFN3O3 — CID 67227152

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3F)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H35ClFN3O3/c1-34(2)13-11-24(28(20-34)22-3-5-25(35)6-4-22)21-38-15-17-39(18-16-38)30-10-8-27(33(40)41)32(31(30)36)42-26-7-9-29-23(19-26)12-14-37-29/h3-10,12,14,19,37H,11,13,15-18,20-21H2,1-2H3,(H,40,41)
InChIKeyPNHXUARBXIBHGR-UHFFFAOYSA-N
MW588.12 g/mol
LogP8.24
Rot. Bonds7

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid (PubChem CID 67227152) has the molecular formula C34H35ClFN3O3 and a molecular weight of 588.12 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid
PubChem CID67227152
Molecular FormulaC34H35ClFN3O3
Molecular Weight588.12 g/mol
Exact Mass587.24
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3F)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H35ClFN3O3/c1-34(2)13-11-24(28(20-34)22-3-5-25(35)6-4-22)21-38-15-17-39(18-16-38)30-10-8-27(33(40)41)32(31(30)36)42-26-7-9-29-23(19-26)12-14-37-29/h3-10,12,14,19,37H,11,13,15-18,20-21H2,1-2H3,(H,40,41)
InChIKeyPNHXUARBXIBHGR-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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)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

Related Compounds

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-3-(3-nitrophenyl)sulfonylbenzamide
CID 91194010
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)-N-[3-nitro-4-[[1-(oxan-4-yl)piperidin-4-yl]amino]phenyl]sulfinylbenzamide
CID 87315904
N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 131976074
N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 67228354
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide
CID 131976141
4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 130442893
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate
CID 67226724
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
CID 58278195
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid (CID 67227152) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3F)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid?
The InChIKey is PNHXUARBXIBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN3O3/c1-34(2)13-11-24(28(20-34)22-3-5-25(35)6-4-22)21-38-15-17-39(18-16-38)30-10-8-27(33(40)41)32(31(30)36)42-26-7-9-29-23(19-26)12-14-37-29/h3-10,12,14,19,37H,11,13,15-18,20-21H2,1-2H3,(H,40,41).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-3-fluoro-2-(1H-indol-5-yloxy)benzoic acid is sourced from PubChem (CID 67227152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).