3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid

C₂₆H₃₀FNO₃ — CID 156877275

About 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid

3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid (PubChem CID 156877275) has the molecular formula C₂₆H₃₀FNO₃ and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
• PubChem CID: 156877275
• Molecular Formula: C₂₆H₃₀FNO₃
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.22
• IUPAC Name: 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)C)c(CCC3(C)CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F
• InChI: InChI=1S/C26H30FNO3/c1-15(2)24-20(9-10-26(4)13-17(14-26)25(30)31)21-12-19(29)6-8-23(21)28(24)18-5-7-22(27)16(3)11-18/h5-8,11-12,15,17,29H,9-10,13-14H2,1-4H3,(H,30,31)
• InChIKey: CCJFWSHDUZOFEQ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid (CID 156877275) is 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(CCC3(C)CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F.

What is the InChIKey of 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid?

The InChIKey is CCJFWSHDUZOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-15(2)24-20(9-10-26(4)13-17(14-26)25(30)31)21-12-19(29)6-8-23(21)28(24)18-5-7-22(27)16(3)11-18/h5-8,11-12,15,17,29H,9-10,13-14H2,1-4H3,(H,30,31).

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

3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]ethyl]-3-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156877275 — identifiers, structure, computed properties (public domain)

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