ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate

C37H42ClN3O3 — CID 67226477

IUPACethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C37H42ClN3O3/c1-5-43-36(42)32-12-10-29(23-35(32)44-30-11-13-34-27(22-30)15-17-39-34)41-20-18-40(19-21-41)25(2)31-14-16-37(3,4)24-33(31)26-6-8-28(38)9-7-26/h6-13,15,17,22-23,25,39H,5,14,16,18-21,24H2,1-4H3
InChIKeyHOFGECYPCRNMDL-UHFFFAOYSA-N
MW612.21 g/mol
LogP8.96
Rot. Bonds8

About ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate

ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate (PubChem CID 67226477) has the molecular formula C37H42ClN3O3 and a molecular weight of 612.21 g/mol. Its IUPAC name is ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
PubChem CID67226477
Molecular FormulaC37H42ClN3O3
Molecular Weight612.21 g/mol
Exact Mass611.29
IUPAC Nameethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C37H42ClN3O3/c1-5-43-36(42)32-12-10-29(23-35(32)44-30-11-13-34-27(22-30)15-17-39-34)41-20-18-40(19-21-41)25(2)31-14-16-37(3,4)24-33(31)26-6-8-28(38)9-7-26/h6-13,15,17,22-23,25,39H,5,14,16,18-21,24H2,1-4H3
InChIKeyHOFGECYPCRNMDL-UHFFFAOYSA-N
XLogP8.96
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.21
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
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
ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134231211
methyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(12,12-difluoro-14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzoate
CID 166784201
methyl 4-[4-[[4,4-dimethyl-2-(5-propan-2-ylthiophen-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate
CID 171585908
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
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
2-(1H-indol-5-yloxy)-4-[4-[1-(4-methylphenyl)butyl]piperazin-1-yl]benzamide
CID 165136389
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate?
The IUPAC name of ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate (CID 67226477) is ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate.
What is the SMILES notation for ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate?
The canonical SMILES for ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate is CCOC(=O)c1ccc(N2CCN(C(C)C3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1ccc2[nH]ccc2c1.
What is the InChIKey of ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate?
The InChIKey is HOFGECYPCRNMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O3/c1-5-43-36(42)32-12-10-29(23-35(32)44-30-11-13-34-27(22-30)15-17-39-34)41-20-18-40(19-21-41)25(2)31-14-16-37(3,4)24-33(31)26-6-8-28(38)9-7-26/h6-13,15,17,22-23,25,39H,5,14,16,18-21,24H2,1-4H3.
What are the key properties of ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate?
ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate has a molecular weight of 612.21 g/mol, XLogP of 8.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]ethyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoate is sourced from PubChem (CID 67226477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).