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

C23H23F2NO3 — CID 156877230

IUPAC1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(F)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H23F2NO3/c1-12(2)21-20(14-10-23(25,11-14)22(28)29)17-9-16(27)5-7-19(17)26(21)15-4-6-18(24)13(3)8-15/h4-9,12,14,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyPYQRPNICJVJBGS-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.58
Rot. Bonds4

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

1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877230) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877230
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(F)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C23H23F2NO3/c1-12(2)21-20(14-10-23(25,11-14)22(28)29)17-9-16(27)5-7-19(17)26(21)15-4-6-18(24)13(3)8-15/h4-9,12,14,27H,10-11H2,1-3H3,(H,28,29)
InChIKeyPYQRPNICJVJBGS-UHFFFAOYSA-N
XLogP5.58
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (CID 156877230) is 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-fluoro-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(F)(C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is PYQRPNICJVJBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c1-12(2)21-20(14-10-23(25,11-14)22(28)29)17-9-16(27)5-7-19(17)26(21)15-4-6-18(24)13(3)8-15/h4-9,12,14,27H,10-11H2,1-3H3,(H,28,29).
What are the key properties of 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 399.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).