2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid

C24H23F2NO3 — CID 129225267

IUPAC2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCCC3)cc12)c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2NO3/c25-20-8-6-16(11-21(20)26)23(28)12-18(24(29)30)19-13-27-22-9-7-15(10-17(19)22)14-4-2-1-3-5-14/h6-11,13-14,18,27H,1-5,12H2,(H,29,30)
InChIKeyZKELQVNHBFIFMC-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.93
Rot. Bonds6

About 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid

2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid (PubChem CID 129225267) has the molecular formula C24H23F2NO3 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid
PubChem CID129225267
Molecular FormulaC24H23F2NO3
Molecular Weight411.45 g/mol
Exact Mass411.16
IUPAC Name2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCCC3)cc12)c1ccc(F)c(F)c1
InChIInChI=1S/C24H23F2NO3/c25-20-8-6-16(11-21(20)26)23(28)12-18(24(29)30)19-13-27-22-9-7-15(10-17(19)22)14-4-2-1-3-5-14/h6-11,13-14,18,27H,1-5,12H2,(H,29,30)
InChIKeyZKELQVNHBFIFMC-UHFFFAOYSA-N
XLogP5.93
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid (CID 129225267) is 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid is O=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCCC3)cc12)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid?
The InChIKey is ZKELQVNHBFIFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO3/c25-20-8-6-16(11-21(20)26)23(28)12-18(24(29)30)19-13-27-22-9-7-15(10-17(19)22)14-4-2-1-3-5-14/h6-11,13-14,18,27H,1-5,12H2,(H,29,30).
What are the key properties of 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid?
2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid has a molecular weight of 411.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclohexyl-1H-indol-3-yl)-4-(3,4-difluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 129225267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).