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

C34H36ClN3O3 — CID 67126461

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H36ClN3O3/c1-34(2)13-11-25(30(21-34)23-3-5-26(35)6-4-23)22-37-15-17-38(18-16-37)27-7-9-29(33(39)40)32(20-27)41-28-8-10-31-24(19-28)12-14-36-31/h3-10,12,14,19-20,36H,11,13,15-18,21-22H2,1-2H3,(H,39,40)
InChIKeyVMTCKXBCOVVBKE-UHFFFAOYSA-N
MW570.13 g/mol
LogP8.10
Rot. Bonds7

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

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid (PubChem CID 67126461) has the molecular formula C34H36ClN3O3 and a molecular weight of 570.13 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
PubChem CID67126461
Molecular FormulaC34H36ClN3O3
Molecular Weight570.13 g/mol
Exact Mass569.24
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C34H36ClN3O3/c1-34(2)13-11-25(30(21-34)23-3-5-26(35)6-4-23)22-37-15-17-38(18-16-37)27-7-9-29(33(39)40)32(20-27)41-28-8-10-31-24(19-28)12-14-36-31/h3-10,12,14,19-20,36H,11,13,15-18,21-22H2,1-2H3,(H,39,40)
InChIKeyVMTCKXBCOVVBKE-UHFFFAOYSA-N
XLogP8.10
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
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-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide
CID 131976141
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
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
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 142709708
4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67226558

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-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]-2-(1H-indol-5-yloxy)benzoic acid (CID 67126461) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-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]-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]-2-(1H-indol-5-yloxy)benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4ccc5[nH]ccc5c4)c3)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]-2-(1H-indol-5-yloxy)benzoic acid?
The InChIKey is VMTCKXBCOVVBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O3/c1-34(2)13-11-25(30(21-34)23-3-5-26(35)6-4-23)22-37-15-17-38(18-16-37)27-7-9-29(33(39)40)32(20-27)41-28-8-10-31-24(19-28)12-14-36-31/h3-10,12,14,19-20,36H,11,13,15-18,21-22H2,1-2H3,(H,39,40).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid has a molecular weight of 570.13 g/mol, XLogP of 8.10, 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]-2-(1H-indol-5-yloxy)benzoic acid is sourced from PubChem (CID 67126461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).