1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

C25H27F2NO3 — CID 156879398

About 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156879398) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 156879398
• Molecular Formula: C25H27F2NO3
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.20
• IUPAC Name: 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
• SMILES: COc1cccc2c1c(C1CC(CF)(C(=O)O)C1)c(C(C)C)n2-c1ccc(F)c(C)c1
• InChI: InChI=1S/C25H27F2NO3/c1-14(2)23-21(16-11-25(12-16,13-26)24(29)30)22-19(6-5-7-20(22)31-4)28(23)17-8-9-18(27)15(3)10-17/h5-10,14,16H,11-13H2,1-4H3,(H,29,30)
• InChIKey: NCJQTYFGYDAMBE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 51.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (CID 156879398) is 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is COc1cccc2c1c(C1CC(CF)(C(=O)O)C1)c(C(C)C)n2-c1ccc(F)c(C)c1.

What is the InChIKey of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?

The InChIKey is NCJQTYFGYDAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-14(2)23-21(16-11-25(12-16,13-26)24(29)30)22-19(6-5-7-20(22)31-4)28(23)17-8-9-18(27)15(3)10-17/h5-10,14,16H,11-13H2,1-4H3,(H,29,30).

What are the key properties of 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?

1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-4-methoxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156879398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).