(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid

C29H26F3NO6 — CID 10482437

About (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid

(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (PubChem CID 10482437) has the molecular formula C29H26F3NO6 and a molecular weight of 541.52 g/mol. Its IUPAC name is (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
• PubChem CID: 10482437
• Molecular Formula: C29H26F3NO6
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.17
• IUPAC Name: (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
• SMILES: CC[C@@H](Oc1ccc(Cn2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)cc1)C(=O)O
• InChI: InChI=1S/C29H26F3NO6/c1-4-25(28(35)36)38-21-9-5-18(6-10-21)16-33-17(2)26(27(34)19-7-11-20(37-3)12-8-19)23-14-13-22(15-24(23)33)39-29(30,31)32/h5-15,25H,4,16H2,1-3H3,(H,35,36)/t25-/m1/s1
• InChIKey: WABPTUBBVVYRMF-RUZDIDTESA-N
• XLogP: 6.38
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The IUPAC name of (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid (CID 10482437) is (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid.

What is the SMILES notation for (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The canonical SMILES for (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is CC[C@@H](Oc1ccc(Cn2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

The InChIKey is WABPTUBBVVYRMF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H26F3NO6/c1-4-25(28(35)36)38-21-9-5-18(6-10-21)16-33-17(2)26(27(34)19-7-11-20(37-3)12-8-19)23-14-13-22(15-24(23)33)39-29(30,31)32/h5-15,25H,4,16H2,1-3H3,(H,35,36)/t25-/m1/s1.

What are the key properties of (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid?

(2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid has a molecular weight of 541.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 10482437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).