3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid

C30H32FNO4 — CID 156877433

About 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid (PubChem CID 156877433) has the molecular formula C30H32FNO4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
• PubChem CID: 156877433
• Molecular Formula: C30H32FNO4
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.23
• IUPAC Name: 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid
• SMILES: COC(C)(Cc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(OCc3ccccc3)cc12)C(=O)O
• InChI: InChI=1S/C30H32FNO4/c1-19(2)28-25(17-30(4,35-5)29(33)34)24-16-23(36-18-21-9-7-6-8-10-21)12-14-27(24)32(28)22-11-13-26(31)20(3)15-22/h6-16,19H,17-18H2,1-5H3,(H,33,34)
• InChIKey: IFTKYZJHTGWIGA-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 60.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid?

The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid (CID 156877433) is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid.

What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid?

The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid is COC(C)(Cc1c(C(C)C)n(-c2ccc(F)c(C)c2)c2ccc(OCc3ccccc3)cc12)C(=O)O.

What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid?

The InChIKey is IFTKYZJHTGWIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO4/c1-19(2)28-25(17-30(4,35-5)29(33)34)24-16-23(36-18-21-9-7-6-8-10-21)12-14-27(24)32(28)22-11-13-26(31)20(3)15-22/h6-16,19H,17-18H2,1-5H3,(H,33,34).

What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid?

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid has a molecular weight of 489.59 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 156877433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).