3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid

C24H24F3NO3 — CID 156877145

IUPAC3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3c(F)c(O)c(F)cc32)ccc1F
InChIInChI=1S/C24H24F3NO3/c1-11(2)21-18(13-9-24(4,10-13)23(30)31)19-17(8-16(26)22(29)20(19)27)28(21)14-5-6-15(25)12(3)7-14/h5-8,11,13,29H,9-10H2,1-4H3,(H,30,31)
InChIKeyPDJMCGAVMWKPLQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.15
Rot. Bonds4

About 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid

3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 156877145) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID156877145
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3c(F)c(O)c(F)cc32)ccc1F
InChIInChI=1S/C24H24F3NO3/c1-11(2)21-18(13-9-24(4,10-13)23(30)31)19-17(8-16(26)22(29)20(19)27)28(21)14-5-6-15(25)12(3)7-14/h5-8,11,13,29H,9-10H2,1-4H3,(H,30,31)
InChIKeyPDJMCGAVMWKPLQ-UHFFFAOYSA-N
XLogP6.15
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 156877145) is 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CC(C)(C(=O)O)C3)c3c(F)c(O)c(F)cc32)ccc1F.
What is the InChIKey of 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is PDJMCGAVMWKPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-11(2)21-18(13-9-24(4,10-13)23(30)31)19-17(8-16(26)22(29)20(19)27)28(21)14-5-6-15(25)12(3)7-14/h5-8,11,13,29H,9-10H2,1-4H3,(H,30,31).
What are the key properties of 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).