ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate

C36H38ClF2N3O3 — CID 67145622

IUPACethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2c(F)c1F
InChIInChI=1S/C36H38ClF2N3O3/c1-4-44-35(43)28-10-9-27(20-30(28)45-31-19-24-12-14-40-34(24)33(39)32(31)38)42-17-15-41(16-18-42)22-25-11-13-36(2,3)21-29(25)23-5-7-26(37)8-6-23/h5-10,12,14,19-20,40H,4,11,13,15-18,21-22H2,1-3H3
InChIKeyKCDUBXRISLWDRW-UHFFFAOYSA-N
MW634.17 g/mol
LogP8.85
Rot. Bonds8

About ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate (PubChem CID 67145622) has the molecular formula C36H38ClF2N3O3 and a molecular weight of 634.17 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate
PubChem CID67145622
Molecular FormulaC36H38ClF2N3O3
Molecular Weight634.17 g/mol
Exact Mass633.26
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2c(F)c1F
InChIInChI=1S/C36H38ClF2N3O3/c1-4-44-35(43)28-10-9-27(20-30(28)45-31-19-24-12-14-40-34(24)33(39)32(31)38)42-17-15-41(16-18-42)22-25-11-13-36(2,3)21-29(25)23-5-7-26(37)8-6-23/h5-10,12,14,19-20,40H,4,11,13,15-18,21-22H2,1-3H3
InChIKeyKCDUBXRISLWDRW-UHFFFAOYSA-N
XLogP8.85
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.17
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate (CID 67145622) is ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate is CCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Oc1cc2cc[nH]c2c(F)c1F.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate?
The InChIKey is KCDUBXRISLWDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClF2N3O3/c1-4-44-35(43)28-10-9-27(20-30(28)45-31-19-24-12-14-40-34(24)33(39)32(31)38)42-17-15-41(16-18-42)22-25-11-13-36(2,3)21-29(25)23-5-7-26(37)8-6-23/h5-10,12,14,19-20,40H,4,11,13,15-18,21-22H2,1-3H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate has a molecular weight of 634.17 g/mol, XLogP of 8.85, 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)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(6,7-difluoro-1H-indol-5-yl)oxy]benzoate is sourced from PubChem (CID 67145622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).