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

C23H24FNO3 — CID 156877168

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H24FNO3/c1-12(2)22-21(14-9-15(10-14)23(27)28)18-11-17(26)5-7-20(18)25(22)16-4-6-19(24)13(3)8-16/h4-8,11-12,14-15,26H,9-10H2,1-3H3,(H,27,28)
InChIKeyGPOGFTXDCWXQMM-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.49
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877168) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877168
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H24FNO3/c1-12(2)22-21(14-9-15(10-14)23(27)28)18-11-17(26)5-7-20(18)25(22)16-4-6-19(24)13(3)8-16/h4-8,11-12,14-15,26H,9-10H2,1-3H3,(H,27,28)
InChIKeyGPOGFTXDCWXQMM-UHFFFAOYSA-N
XLogP5.49
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (CID 156877168) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CC(C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is GPOGFTXDCWXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-12(2)22-21(14-9-15(10-14)23(27)28)18-11-17(26)5-7-20(18)25(22)16-4-6-19(24)13(3)8-16/h4-8,11-12,14-15,26H,9-10H2,1-3H3,(H,27,28).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).