sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate

C29H24ClF3NNaO5 — CID 162326192

About sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate

sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate (PubChem CID 162326192) has the molecular formula C29H24ClF3NNaO5 and a molecular weight of 581.95 g/mol. Its IUPAC name is sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate.

Molecular Properties

• Compound Name: sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
• PubChem CID: 162326192
• Molecular Formula: C29H24ClF3NNaO5
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.12
• IUPAC Name: sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate
• SMILES: CCC(C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C29H25ClF3NO5.Na/c1-4-28(3,27(36)37)38-21-7-5-6-18(14-21)16-34-17(2)25(26(35)19-8-10-20(30)11-9-19)23-13-12-22(15-24(23)34)39-29(31,32)33;/h5-15H,4,16H2,1-3H3,(H,36,37);/q;+1/p-1
• InChIKey: RRERSMURGXQILI-UHFFFAOYSA-M
• XLogP: 3.08
• TPSA: 80.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.95
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate?

The IUPAC name of sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate (CID 162326192) is sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate.

What is the SMILES notation for sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate?

The canonical SMILES for sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate is CCC(C)(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)[O-].[Na+].

What is the InChIKey of sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate?

The InChIKey is RRERSMURGXQILI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25ClF3NO5.Na/c1-4-28(3,27(36)37)38-21-7-5-6-18(14-21)16-34-17(2)25(26(35)19-8-10-20(30)11-9-19)23-13-12-22(15-24(23)34)39-29(31,32)33;/h5-15H,4,16H2,1-3H3,(H,36,37);/q;+1/p-1.

What are the key properties of sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate?

sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate has a molecular weight of 581.95 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[3-[[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylbutanoate is sourced from PubChem (CID 162326192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).