6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid

C28H30FNO4 — CID 169303416

IUPAC6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C28H30FNO4/c1-16-10-20(2-4-23(16)29)30-24-5-3-21(31)11-22(24)25(26(30)17-6-8-34-9-7-17)18-12-28(13-18)14-19(15-28)27(32)33/h2-5,10-11,17-19,31H,6-9,12-15H2,1H3,(H,32,33)
InChIKeyWRGFVHRTECSEIM-UHFFFAOYSA-N
MW463.55 g/mol
LogP6.04
Rot. Bonds4

About 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid

6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 169303416) has the molecular formula C28H30FNO4 and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID169303416
Molecular FormulaC28H30FNO4
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C28H30FNO4/c1-16-10-20(2-4-23(16)29)30-24-5-3-21(31)11-22(24)25(26(30)17-6-8-34-9-7-17)18-12-28(13-18)14-19(15-28)27(32)33/h2-5,10-11,17-19,31H,6-9,12-15H2,1H3,(H,32,33)
InChIKeyWRGFVHRTECSEIM-UHFFFAOYSA-N
XLogP6.04
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid (CID 169303416) is 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is WRGFVHRTECSEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO4/c1-16-10-20(2-4-23(16)29)30-24-5-3-21(31)11-22(24)25(26(30)17-6-8-34-9-7-17)18-12-28(13-18)14-19(15-28)27(32)33/h2-5,10-11,17-19,31H,6-9,12-15H2,1H3,(H,32,33).
What are the key properties of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 169303416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).