4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C22H24FN3O5S — CID 5309616

IUPAC4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H24FN3O5S/c23-17-1-3-18(4-2-17)24-11-13-25(14-12-24)32(30,31)19-5-6-20-16(15-19)9-10-26(20)21(27)7-8-22(28)29/h1-6,15H,7-14H2,(H,28,29)
InChIKeyYQCMDUVJBCKDSW-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.09
Rot. Bonds6

About 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 5309616) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID5309616
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C22H24FN3O5S/c23-17-1-3-18(4-2-17)24-11-13-25(14-12-24)32(30,31)19-5-6-20-16(15-19)9-10-26(20)21(27)7-8-22(28)29/h1-6,15H,7-14H2,(H,28,29)
InChIKeyYQCMDUVJBCKDSW-UHFFFAOYSA-N
XLogP2.09
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 5309616) is 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is YQCMDUVJBCKDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c23-17-1-3-18(4-2-17)24-11-13-25(14-12-24)32(30,31)19-5-6-20-16(15-19)9-10-26(20)21(27)7-8-22(28)29/h1-6,15H,7-14H2,(H,28,29).
What are the key properties of 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 5309616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).