tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate

C28H32ClN3O5 — CID 90887817

IUPACtert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)OC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C28H32ClN3O5/c1-6-17(2)35-23-10-8-20(16-21(23)29)27-30-26(31-37-27)19-7-9-22-18(15-19)13-14-32(22)24(33)11-12-25(34)36-28(3,4)5/h7-10,15-17H,6,11-14H2,1-5H3/t17-/m0/s1
InChIKeyMYRWXRBBKSSWSG-KRWDZBQOSA-N
MW526.03 g/mol
LogP6.25
Rot. Bonds8

About tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate

tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 90887817) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate
PubChem CID90887817
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Nametert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)OC(C)(C)C)no2)cc1Cl
InChIInChI=1S/C28H32ClN3O5/c1-6-17(2)35-23-10-8-20(16-21(23)29)27-30-26(31-37-27)19-7-9-22-18(15-19)13-14-32(22)24(33)11-12-25(34)36-28(3,4)5/h7-10,15-17H,6,11-14H2,1-5H3/t17-/m0/s1
InChIKeyMYRWXRBBKSSWSG-KRWDZBQOSA-N
XLogP6.25
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 90887817) is tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate is CC[C@H](C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)OC(C)(C)C)no2)cc1Cl.
What is the InChIKey of tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The InChIKey is MYRWXRBBKSSWSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-6-17(2)35-23-10-8-20(16-21(23)29)27-30-26(31-37-27)19-7-9-22-18(15-19)13-14-32(22)24(33)11-12-25(34)36-28(3,4)5/h7-10,15-17H,6,11-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate?
tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 526.03 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 90887817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).