4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

C24H24ClN3O5 — CID 44547705

IUPAC4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C24H24ClN3O5/c1-3-14(2)32-20-7-5-17(13-18(20)25)24-26-23(27-33-24)16-4-6-19-15(12-16)10-11-28(19)21(29)8-9-22(30)31/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyANNLTWJJMIEGMR-AWEZNQCLSA-N
MW469.93 g/mol
LogP4.99
Rot. Bonds8

About 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid

4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (PubChem CID 44547705) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
PubChem CID44547705
Molecular FormulaC24H24ClN3O5
Molecular Weight469.93 g/mol
Exact Mass469.14
IUPAC Name4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl
InChIInChI=1S/C24H24ClN3O5/c1-3-14(2)32-20-7-5-17(13-18(20)25)24-26-23(27-33-24)16-4-6-19-15(12-16)10-11-28(19)21(29)8-9-22(30)31/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/t14-/m0/s1
InChIKeyANNLTWJJMIEGMR-AWEZNQCLSA-N
XLogP4.99
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid (CID 44547705) is 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is CC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)cc1Cl.
What is the InChIKey of 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
The InChIKey is ANNLTWJJMIEGMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-3-14(2)32-20-7-5-17(13-18(20)25)24-26-23(27-33-24)16-4-6-19-15(12-16)10-11-28(19)21(29)8-9-22(30)31/h4-7,12-14H,3,8-11H2,1-2H3,(H,30,31)/t14-/m0/s1.
What are the key properties of 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid?
4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid has a molecular weight of 469.93 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 44547705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).