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

C26H28FNO3 — CID 156877532

IUPAC6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC4(CC(C(=O)O)C4)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H28FNO3/c1-14(2)24-23(16-10-26(11-16)12-17(13-26)25(30)31)20-9-19(29)5-7-22(20)28(24)18-4-6-21(27)15(3)8-18/h4-9,14,16-17,29H,10-13H2,1-3H3,(H,30,31)
InChIKeyIEGPRPRIAGEJGY-UHFFFAOYSA-N
MW421.51 g/mol
LogP6.27
Rot. Bonds4

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

6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 156877532) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID156877532
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC4(CC(C(=O)O)C4)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H28FNO3/c1-14(2)24-23(16-10-26(11-16)12-17(13-26)25(30)31)20-9-19(29)5-7-22(20)28(24)18-4-6-21(27)15(3)8-18/h4-9,14,16-17,29H,10-13H2,1-3H3,(H,30,31)
InChIKeyIEGPRPRIAGEJGY-UHFFFAOYSA-N
XLogP6.27
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (CID 156877532) is 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid is Cc1cc(-n2c(C(C)C)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-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is IEGPRPRIAGEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c1-14(2)24-23(16-10-26(11-16)12-17(13-26)25(30)31)20-9-19(29)5-7-22(20)28(24)18-4-6-21(27)15(3)8-18/h4-9,14,16-17,29H,10-13H2,1-3H3,(H,30,31).
What are the key properties of 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 421.51 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156877532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).