4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid

C25H26F3NO4 — CID 166779015

IUPAC4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid
SMILESCC(F)(CC[C@@]1(C)OCC(C)(C)c2c1c1c(O)cccc1n2-c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C25H26F3NO4/c1-23(2)13-33-25(4,11-10-24(3,28)22(31)32)20-19-17(6-5-7-18(19)30)29(21(20)23)14-8-9-15(26)16(27)12-14/h5-9,12,30H,10-11,13H2,1-4H3,(H,31,32)/t24?,25-/m1/s1
InChIKeyAUENPNSZVFRBLT-WUBHUQEYSA-N
MW461.48 g/mol
LogP5.73
Rot. Bonds5

About 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid

4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid (PubChem CID 166779015) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid
PubChem CID166779015
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid
SMILESCC(F)(CC[C@@]1(C)OCC(C)(C)c2c1c1c(O)cccc1n2-c1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C25H26F3NO4/c1-23(2)13-33-25(4,11-10-24(3,28)22(31)32)20-19-17(6-5-7-18(19)30)29(21(20)23)14-8-9-15(26)16(27)12-14/h5-9,12,30H,10-11,13H2,1-4H3,(H,31,32)/t24?,25-/m1/s1
InChIKeyAUENPNSZVFRBLT-WUBHUQEYSA-N
XLogP5.73
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
CID 626459
ethyl 1-(4-fluorobenzyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 16194152
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 2059842
6-Hydroxyfluvastatin
CID 131750726
ethyl 6-(4-fluorophenyl)-5-hydroxy-1,2-dimethyl-1H-indole-3-carboxylate
CID 753356
ethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indole-3-carboxylate
CID 691372
3-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877178
1-(Fluoromethyl)-3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
CID 156877351
3-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 156877367
6-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 169303416
Ethyl 5-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 45035205
Ethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)indole-3-carboxylate
CID 687252

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid?
The IUPAC name of 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid (CID 166779015) is 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid.
What is the SMILES notation for 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid?
The canonical SMILES for 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid is CC(F)(CC[C@@]1(C)OCC(C)(C)c2c1c1c(O)cccc1n2-c1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid?
The InChIKey is AUENPNSZVFRBLT-WUBHUQEYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-23(2)13-33-25(4,11-10-24(3,28)22(31)32)20-19-17(6-5-7-18(19)30)29(21(20)23)14-8-9-15(26)16(27)12-14/h5-9,12,30H,10-11,13H2,1-4H3,(H,31,32)/t24?,25-/m1/s1.
What are the key properties of 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid?
4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid has a molecular weight of 461.48 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-5-(3,4-difluorophenyl)-9-hydroxy-1,4,4-trimethyl-3H-pyrano[4,3-b]indol-1-yl]-2-fluoro-2-methylbutanoic acid is sourced from PubChem (CID 166779015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).