ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate

C25H22N4O4 — CID 59146034

About ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate

ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate (PubChem CID 59146034) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate
• PubChem CID: 59146034
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccc4[nH]c(/C=C/C(=O)OCC)cc4c3)no2)ccc1OC(C)C
• InChI: InChI=1S/C25H22N4O4/c1-5-31-23(30)11-8-19-13-18-12-16(6-9-20(18)27-19)24-28-25(33-29-24)17-7-10-22(32-15(2)3)21(14-17)26-4/h6-15,27H,5H2,1-3H3/b11-8+
• InChIKey: RIQBKCQUSDWEAU-DHZHZOJOSA-N
• XLogP: 5.80
• TPSA: 94.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate (CID 59146034) is ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate is [C-]#[N+]c1cc(-c2nc(-c3ccc4[nH]c(/C=C/C(=O)OCC)cc4c3)no2)ccc1OC(C)C.

What is the InChIKey of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?

The InChIKey is RIQBKCQUSDWEAU-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-5-31-23(30)11-8-19-13-18-12-16(6-9-20(18)27-19)24-28-25(33-29-24)17-7-10-22(32-15(2)3)21(14-17)26-4/h6-15,27H,5H2,1-3H3/b11-8+.

What are the key properties of ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate?

ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate has a molecular weight of 442.48 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 59146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).