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

C24H26FNO3 — CID 156877258

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C24H26FNO3/c1-13(2)22-21(15-11-24(4,12-15)23(28)29)18-10-17(27)6-8-20(18)26(22)16-5-7-19(25)14(3)9-16/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29)
InChIKeyPODXWHGDZSMWCK-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.88
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 156877258) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID156877258
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C24H26FNO3/c1-13(2)22-21(15-11-24(4,12-15)23(28)29)18-10-17(27)6-8-20(18)26(22)16-5-7-19(25)14(3)9-16/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29)
InChIKeyPODXWHGDZSMWCK-UHFFFAOYSA-N
XLogP5.88
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.88
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]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 156877258) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CC(C)(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]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is PODXWHGDZSMWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-13(2)22-21(15-11-24(4,12-15)23(28)29)18-10-17(27)6-8-20(18)26(22)16-5-7-19(25)14(3)9-16/h5-10,13,15,27H,11-12H2,1-4H3,(H,28,29).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 395.47 g/mol, XLogP of 5.88, 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]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).