4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid

C29H25F3N2O5 — CID 168755121

IUPAC4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid
SMILESCN(C)C(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H25F3N2O5/c1-29(13-19(14-29)39-28(38)33(2)3)26-24(15-4-6-16(7-5-15)27(36)37)25-22(10-17(30)11-23(25)35)34(26)18-8-9-20(31)21(32)12-18/h4-12,19,35H,13-14H2,1-3H3,(H,36,37)
InChIKeyZMHRRODRBIGBCA-UHFFFAOYSA-N
MW538.52 g/mol
LogP6.24
Rot. Bonds5

About 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid

4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid (PubChem CID 168755121) has the molecular formula C29H25F3N2O5 and a molecular weight of 538.52 g/mol. Its IUPAC name is 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid
PubChem CID168755121
Molecular FormulaC29H25F3N2O5
Molecular Weight538.52 g/mol
Exact Mass538.17
IUPAC Name4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid
SMILESCN(C)C(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H25F3N2O5/c1-29(13-19(14-29)39-28(38)33(2)3)26-24(15-4-6-16(7-5-15)27(36)37)25-22(10-17(30)11-23(25)35)34(26)18-8-9-20(31)21(32)12-18/h4-12,19,35H,13-14H2,1-3H3,(H,36,37)
InChIKeyZMHRRODRBIGBCA-UHFFFAOYSA-N
XLogP6.24
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid (CID 168755121) is 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid is CN(C)C(=O)OC1CC(C)(c2c(-c3ccc(C(=O)O)cc3)c3c(O)cc(F)cc3n2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid?
The InChIKey is ZMHRRODRBIGBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5/c1-29(13-19(14-29)39-28(38)33(2)3)26-24(15-4-6-16(7-5-15)27(36)37)25-22(10-17(30)11-23(25)35)34(26)18-8-9-20(31)21(32)12-18/h4-12,19,35H,13-14H2,1-3H3,(H,36,37).
What are the key properties of 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid?
4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid has a molecular weight of 538.52 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid is sourced from PubChem (CID 168755121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).