3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid

C29H26FN3O3 — CID 156877545

About 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid (PubChem CID 156877545) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
• PubChem CID: 156877545
• Molecular Formula: C29H26FN3O3
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.20
• IUPAC Name: 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)C)c(-c3cc(C(=O)O)[nH]n3)c3cc(OCc4ccccc4)ccc32)ccc1F
• InChI: InChI=1S/C29H26FN3O3/c1-17(2)28-27(24-15-25(29(34)35)32-31-24)22-14-21(36-16-19-7-5-4-6-8-19)10-12-26(22)33(28)20-9-11-23(30)18(3)13-20/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35)
• InChIKey: DCYFFEHHOZAAHG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
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]-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid (CID 156877545) is 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid.

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

The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid is Cc1cc(-n2c(C(C)C)c(-c3cc(C(=O)O)[nH]n3)c3cc(OCc4ccccc4)ccc32)ccc1F.

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

The InChIKey is DCYFFEHHOZAAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c1-17(2)28-27(24-15-25(29(34)35)32-31-24)22-14-21(36-16-19-7-5-4-6-8-19)10-12-26(22)33(28)20-9-11-23(30)18(3)13-20/h4-15,17H,16H2,1-3H3,(H,31,32)(H,34,35).

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

3-[1-(4-fluoro-3-methylphenyl)-5-phenylmethoxy-2-propan-2-ylindol-3-yl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 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]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 156877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).