4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid

C31H32F2N2O5 — CID 156878305

IUPAC4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCN(CC)C(=O)OCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(O)c(F)ccc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C31H32F2N2O5/c1-6-34(7-2)30(39)40-17-31(4,5)28-25(19-8-10-20(11-9-19)29(37)38)26-24(15-14-23(33)27(26)36)35(28)21-12-13-22(32)18(3)16-21/h8-16,36H,6-7,17H2,1-5H3,(H,37,38)
InChIKeyIXSAFEDIUZWWEP-UHFFFAOYSA-N
MW550.60 g/mol
LogP7.04
Rot. Bonds8

About 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid

4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid (PubChem CID 156878305) has the molecular formula C31H32F2N2O5 and a molecular weight of 550.60 g/mol. Its IUPAC name is 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
PubChem CID156878305
Molecular FormulaC31H32F2N2O5
Molecular Weight550.60 g/mol
Exact Mass550.23
IUPAC Name4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
SMILESCCN(CC)C(=O)OCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(O)c(F)ccc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C31H32F2N2O5/c1-6-34(7-2)30(39)40-17-31(4,5)28-25(19-8-10-20(11-9-19)29(37)38)26-24(15-14-23(33)27(26)36)35(28)21-12-13-22(32)18(3)16-21/h8-16,36H,6-7,17H2,1-5H3,(H,37,38)
InChIKeyIXSAFEDIUZWWEP-UHFFFAOYSA-N
XLogP7.04
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879188
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
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-[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-[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
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 174232976
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156878493
4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid
CID 168755232

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid (CID 156878305) is 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid is CCN(CC)C(=O)OCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2c(O)c(F)ccc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
The InChIKey is IXSAFEDIUZWWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O5/c1-6-34(7-2)30(39)40-17-31(4,5)28-25(19-8-10-20(11-9-19)29(37)38)26-24(15-14-23(33)27(26)36)35(28)21-12-13-22(32)18(3)16-21/h8-16,36H,6-7,17H2,1-5H3,(H,37,38).
What are the key properties of 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid?
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid has a molecular weight of 550.60 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 156878305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).