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

C25H26FNO3 — CID 156877600

IUPAC6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)c1c(C2CC3(CC(C(=O)O)C3)C2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H26FNO3/c1-14(2)23-22(15-10-25(11-15)12-16(13-25)24(29)30)20-9-19(28)7-8-21(20)27(23)18-5-3-17(26)4-6-18/h3-9,14-16,28H,10-13H2,1-2H3,(H,29,30)
InChIKeyZBVKZJFXBWXTIP-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.96
Rot. Bonds4

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

6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 156877600) has the molecular formula C25H26FNO3 and a molecular weight of 407.49 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID156877600
Molecular FormulaC25H26FNO3
Molecular Weight407.49 g/mol
Exact Mass407.19
IUPAC Name6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(C)c1c(C2CC3(CC(C(=O)O)C3)C2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H26FNO3/c1-14(2)23-22(15-10-25(11-15)12-16(13-25)24(29)30)20-9-19(28)7-8-21(20)27(23)18-5-3-17(26)4-6-18/h3-9,14-16,28H,10-13H2,1-2H3,(H,29,30)
InChIKeyZBVKZJFXBWXTIP-UHFFFAOYSA-N
XLogP5.96
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (CID 156877600) is 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid is CC(C)c1c(C2CC3(CC(C(=O)O)C3)C2)c2cc(O)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is ZBVKZJFXBWXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3/c1-14(2)23-22(15-10-25(11-15)12-16(13-25)24(29)30)20-9-19(28)7-8-21(20)27(23)18-5-3-17(26)4-6-18/h3-9,14-16,28H,10-13H2,1-2H3,(H,29,30).
What are the key properties of 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156877600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).