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

C25H25F2NO3 — CID 169303412

IUPAC6-[1-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C25H25F2NO3/c1-13(2)23-22(14-9-25(10-14)11-15(12-25)24(30)31)18-8-17(29)4-6-21(18)28(23)16-3-5-19(26)20(27)7-16/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)
InChIKeyTZSXSKNOUYZGSC-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.10
Rot. Bonds4

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

6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 169303412) has the molecular formula C25H25F2NO3 and a molecular weight of 425.48 g/mol. Its IUPAC name is 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID169303412
Molecular FormulaC25H25F2NO3
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name6-[1-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C25H25F2NO3/c1-13(2)23-22(14-9-25(10-14)11-15(12-25)24(30)31)18-8-17(29)4-6-21(18)28(23)16-3-5-19(26)20(27)7-16/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31)
InChIKeyTZSXSKNOUYZGSC-UHFFFAOYSA-N
XLogP6.10
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid (CID 169303412) is 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[1-(3,4-difluorophenyl)-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)c(F)c1.
What is the InChIKey of 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is TZSXSKNOUYZGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO3/c1-13(2)23-22(14-9-25(10-14)11-15(12-25)24(30)31)18-8-17(29)4-6-21(18)28(23)16-3-5-19(26)20(27)7-16/h3-8,13-15,29H,9-12H2,1-2H3,(H,30,31).
What are the key properties of 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 425.48 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 169303412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).