ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate

C34H36ClN3O3 — CID 67227283

IUPACethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C34H36ClN3O3/c1-2-40-34(39)30-15-14-27(22-33(30)41-32-9-5-8-31-29(32)16-17-36-31)38-20-18-37(19-21-38)23-25-6-3-4-7-28(25)24-10-12-26(35)13-11-24/h5,8-17,22,36H,2-4,6-7,18-21,23H2,1H3
InChIKeyHZQVWNWYIFKTBX-UHFFFAOYSA-N
MW570.13 g/mol
LogP7.94
Rot. Bonds8

About ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate (PubChem CID 67227283) has the molecular formula C34H36ClN3O3 and a molecular weight of 570.13 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
PubChem CID67227283
Molecular FormulaC34H36ClN3O3
Molecular Weight570.13 g/mol
Exact Mass569.24
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C34H36ClN3O3/c1-2-40-34(39)30-15-14-27(22-33(30)41-32-9-5-8-31-29(32)16-17-36-31)38-20-18-37(19-21-38)23-25-6-3-4-7-28(25)24-10-12-26(35)13-11-24/h5,8-17,22,36H,2-4,6-7,18-21,23H2,1H3
InChIKeyHZQVWNWYIFKTBX-UHFFFAOYSA-N
XLogP7.94
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate with MolForge

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Related Compounds

tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67226473
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
CID 131975889
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67225801
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide
CID 131975836
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 67227810
methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227438
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
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-5-yloxy)benzoate
CID 67226621
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 131976023
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
CID 67226422
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131976081

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate (CID 67227283) is ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCC3)CC2)cc1Oc1cccc2[nH]ccc12.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
The InChIKey is HZQVWNWYIFKTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O3/c1-2-40-34(39)30-15-14-27(22-33(30)41-32-9-5-8-31-29(32)16-17-36-31)38-20-18-37(19-21-38)23-25-6-3-4-7-28(25)24-10-12-26(35)13-11-24/h5,8-17,22,36H,2-4,6-7,18-21,23H2,1H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate has a molecular weight of 570.13 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate is sourced from PubChem (CID 67227283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).