tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate

C28H31BrClN3O5 — CID 69096456

About tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 69096456) has the molecular formula C28H31BrClN3O5 and a molecular weight of 604.93 g/mol. Its IUPAC name is tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 69096456
• Molecular Formula: C28H31BrClN3O5
• Molecular Weight: 604.93 g/mol
• Exact Mass: 603.11
• IUPAC Name: tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CCC1Cc2cc(-c3noc(-c4ccc(Br)c(Cl)c4)n3)ccc2N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31BrClN3O5/c1-27(2,3)36-23(34)12-9-19-14-18-13-16(8-11-22(18)33(19)26(35)37-28(4,5)6)24-31-25(38-32-24)17-7-10-20(29)21(30)15-17/h7-8,10-11,13,15,19H,9,12,14H2,1-6H3
• InChIKey: QZPVPWACXSRTKY-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.93
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate (CID 69096456) is tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)CCC1Cc2cc(-c3noc(-c4ccc(Br)c(Cl)c4)n3)ccc2N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is QZPVPWACXSRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN3O5/c1-27(2,3)36-23(34)12-9-19-14-18-13-16(8-11-22(18)33(19)26(35)37-28(4,5)6)24-31-25(38-32-24)17-7-10-20(29)21(30)15-17/h7-8,10-11,13,15,19H,9,12,14H2,1-6H3.

What are the key properties of tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 604.93 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 69096456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).