2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate

C32H34F3NO6 — CID 143293389

About 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate

2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate (PubChem CID 143293389) has the molecular formula C32H34F3NO6 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate
• PubChem CID: 143293389
• Molecular Formula: C32H34F3NO6
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate
• SMILES: CC[C@@H](OC1C=CC=C(n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)C1)C(=O)OCC(C)C
• InChI: InChI=1S/C32H34F3NO6/c1-6-28(31(38)40-18-19(2)3)41-24-9-7-8-22(16-24)36-20(4)29(30(37)21-10-12-23(39-5)13-11-21)26-15-14-25(17-27(26)36)42-32(33,34)35/h7-15,17,19,24,28H,6,16,18H2,1-5H3/t24?,28-/m1/s1
• InChIKey: ZHNAPZDRVFDSSL-ITCMONMYSA-N
• XLogP: 7.25
• TPSA: 75.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate?

The IUPAC name of 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate (CID 143293389) is 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate.

What is the SMILES notation for 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate?

The canonical SMILES for 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate is CC[C@@H](OC1C=CC=C(n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)C1)C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate?

The InChIKey is ZHNAPZDRVFDSSL-ITCMONMYSA-N. The full InChI is InChI=1S/C32H34F3NO6/c1-6-28(31(38)40-18-19(2)3)41-24-9-7-8-22(16-24)36-20(4)29(30(37)21-10-12-23(39-5)13-11-21)26-15-14-25(17-27(26)36)42-32(33,34)35/h7-15,17,19,24,28H,6,16,18H2,1-5H3/t24?,28-/m1/s1.

What are the key properties of 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate?

2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate has a molecular weight of 585.62 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2R)-2-[5-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]cyclohexa-2,4-dien-1-yl]oxybutanoate is sourced from PubChem (CID 143293389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).