4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid

C31H33F2NO6 — CID 166780232

IUPAC4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)c(C(C)(C)OC)c2)c2c(O)c(F)ccc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C31H33F2NO6/c1-30(2,16-38-5)28-25(17-8-10-19(29(36)37)20(14-17)31(3,4)40-7)26-23(13-12-22(33)27(26)35)34(28)18-9-11-21(32)24(15-18)39-6/h8-15,35H,16H2,1-7H3,(H,36,37)
InChIKeyOQCDDHVGTQSNRP-UHFFFAOYSA-N
MW553.60 g/mol
LogP6.79
Rot. Bonds9

About 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid

4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid (PubChem CID 166780232) has the molecular formula C31H33F2NO6 and a molecular weight of 553.60 g/mol. Its IUPAC name is 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
PubChem CID166780232
Molecular FormulaC31H33F2NO6
Molecular Weight553.60 g/mol
Exact Mass553.23
IUPAC Name4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)c(C(C)(C)OC)c2)c2c(O)c(F)ccc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C31H33F2NO6/c1-30(2,16-38-5)28-25(17-8-10-19(29(36)37)20(14-17)31(3,4)40-7)26-23(13-12-22(33)27(26)35)34(28)18-9-11-21(32)24(15-18)39-6/h8-15,35H,16H2,1-7H3,(H,36,37)
InChIKeyOQCDDHVGTQSNRP-UHFFFAOYSA-N
XLogP6.79
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.60
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
CID 168755226
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
CID 156878944
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
CID 168755222
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
CID 168755230
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
3-[10-(4-fluoro-3-methoxyphenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782388
4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
CID 166780126
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[1-(3,4-difluorophenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-3-fluorobenzaldehyde
CID 166780302

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid?
The IUPAC name of 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid (CID 166780232) is 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid.
What is the SMILES notation for 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid?
The canonical SMILES for 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)c(C(C)(C)OC)c2)c2c(O)c(F)ccc2n1-c1ccc(F)c(OC)c1.
What is the InChIKey of 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid?
The InChIKey is OQCDDHVGTQSNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO6/c1-30(2,16-38-5)28-25(17-8-10-19(29(36)37)20(14-17)31(3,4)40-7)26-23(13-12-22(33)27(26)35)34(28)18-9-11-21(32)24(15-18)39-6/h8-15,35H,16H2,1-7H3,(H,36,37).
What are the key properties of 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid?
4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid has a molecular weight of 553.60 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-2-(2-methoxypropan-2-yl)benzoic acid is sourced from PubChem (CID 166780232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).