4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid

C24H25F2NO5 — CID 166779010

IUPAC4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid
SMILESCC(C)(CO)c1c(C2CCOC(C(=O)O)C2)c2c(O)cccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H25F2NO5/c1-24(2,12-28)22-20(13-8-9-32-19(10-13)23(30)31)21-17(4-3-5-18(21)29)27(22)14-6-7-15(25)16(26)11-14/h3-7,11,13,19,28-29H,8-10,12H2,1-2H3,(H,30,31)
InChIKeyATEPZQQCHFJHJQ-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.23
Rot. Bonds5

About 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid

4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid (PubChem CID 166779010) has the molecular formula C24H25F2NO5 and a molecular weight of 445.46 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid
PubChem CID166779010
Molecular FormulaC24H25F2NO5
Molecular Weight445.46 g/mol
Exact Mass445.17
IUPAC Name4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid
SMILESCC(C)(CO)c1c(C2CCOC(C(=O)O)C2)c2c(O)cccc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C24H25F2NO5/c1-24(2,12-28)22-20(13-8-9-32-19(10-13)23(30)31)21-17(4-3-5-18(21)29)27(22)14-6-7-15(25)16(26)11-14/h3-7,11,13,19,28-29H,8-10,12H2,1-2H3,(H,30,31)
InChIKeyATEPZQQCHFJHJQ-UHFFFAOYSA-N
XLogP4.23
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid (CID 166779010) is 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid is CC(C)(CO)c1c(C2CCOC(C(=O)O)C2)c2c(O)cccc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid?
The InChIKey is ATEPZQQCHFJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO5/c1-24(2,12-28)22-20(13-8-9-32-19(10-13)23(30)31)21-17(4-3-5-18(21)29)27(22)14-6-7-15(25)16(26)11-14/h3-7,11,13,19,28-29H,8-10,12H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid?
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid has a molecular weight of 445.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]oxane-2-carboxylic acid is sourced from PubChem (CID 166779010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).