3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

C23H23F2NO3 — CID 156877304

IUPAC3-[6-fluoro-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)c(F)cc32)ccc1F
InChIInChI=1S/C23H23F2NO3/c1-11(2)22-21(13-7-14(8-13)23(28)29)16-9-20(27)18(25)10-19(16)26(22)15-4-5-17(24)12(3)6-15/h4-6,9-11,13-14,27H,7-8H2,1-3H3,(H,28,29)
InChIKeyUGLMPRDQKRUQCE-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.62
Rot. Bonds4

About 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid

3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877304) has the molecular formula C23H23F2NO3 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877304
Molecular FormulaC23H23F2NO3
Molecular Weight399.44 g/mol
Exact Mass399.16
IUPAC Name3-[6-fluoro-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)c(F)cc32)ccc1F
InChIInChI=1S/C23H23F2NO3/c1-11(2)22-21(13-7-14(8-13)23(28)29)16-9-20(27)18(25)10-19(16)26(22)15-4-5-17(24)12(3)6-15/h4-6,9-11,13-14,27H,7-8H2,1-3H3,(H,28,29)
InChIKeyUGLMPRDQKRUQCE-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid (CID 156877304) is 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[6-fluoro-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)c(F)cc32)ccc1F.
What is the InChIKey of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is UGLMPRDQKRUQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO3/c1-11(2)22-21(13-7-14(8-13)23(28)29)16-9-20(27)18(25)10-19(16)26(22)15-4-5-17(24)12(3)6-15/h4-6,9-11,13-14,27H,7-8H2,1-3H3,(H,28,29).
What are the key properties of 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid?
3-[6-fluoro-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 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).