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

C23H21F2NO3 — CID 129225338

IUPAC2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCC3)cc12)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2NO3/c24-15-6-7-16(20(25)10-15)22(27)11-18(23(28)29)19-12-26-21-8-5-14(9-17(19)21)13-3-1-2-4-13/h5-10,12-13,18,26H,1-4,11H2,(H,28,29)
InChIKeyBFLIXZRNSPHLCI-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.54
Rot. Bonds6

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

2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid (PubChem CID 129225338) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid
PubChem CID129225338
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Name2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCC3)cc12)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2NO3/c24-15-6-7-16(20(25)10-15)22(27)11-18(23(28)29)19-12-26-21-8-5-14(9-17(19)21)13-3-1-2-4-13/h5-10,12-13,18,26H,1-4,11H2,(H,28,29)
InChIKeyBFLIXZRNSPHLCI-UHFFFAOYSA-N
XLogP5.54
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid (CID 129225338) is 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid is O=C(CC(C(=O)O)c1c[nH]c2ccc(C3CCCC3)cc12)c1ccc(F)cc1F.
What is the InChIKey of 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid?
The InChIKey is BFLIXZRNSPHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c24-15-6-7-16(20(25)10-15)22(27)11-18(23(28)29)19-12-26-21-8-5-14(9-17(19)21)13-3-1-2-4-13/h5-10,12-13,18,26H,1-4,11H2,(H,28,29).
What are the key properties of 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid?
2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid has a molecular weight of 397.42 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopentyl-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 129225338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).