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

C36H43N3O3S — CID 171585908

About 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

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 (PubChem CID 171585908) has the molecular formula C36H43N3O3S and a molecular weight of 597.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171585908
• Molecular Formula: C36H43N3O3S
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.30
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(C(C)C)s4)CC(C)(C)CC3)CC2)cc1Oc1ccc2[nH]ccc2c1
• InChI: InChI=1S/C36H43N3O3S/c1-24(2)33-10-11-34(43-33)30-22-36(3,4)14-12-26(30)23-38-16-18-39(19-17-38)27-6-8-29(35(40)41-5)32(21-27)42-28-7-9-31-25(20-28)13-15-37-31/h6-11,13,15,20-21,24,37H,12,14,16-19,22-23H2,1-5H3
• InChIKey: REQTVPMPDOPPPO-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(C(C)C)s4)CC(C)(C)CC3)CC2)cc1Oc1ccc2[nH]ccc2c1.

What is the InChIKey of 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?

The InChIKey is REQTVPMPDOPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O3S/c1-24(2)33-10-11-34(43-33)30-22-36(3,4)14-12-26(30)23-38-16-18-39(19-17-38)27-6-8-29(35(40)41-5)32(21-27)42-28-7-9-31-25(20-28)13-15-37-31/h6-11,13,15,20-21,24,37H,12,14,16-19,22-23H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 597.83 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171585908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).