[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate

C31H26Cl3N3O5 — CID 175028988

About [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate

[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate (PubChem CID 175028988) has the molecular formula C31H26Cl3N3O5 and a molecular weight of 626.92 g/mol. Its IUPAC name is [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate.

Molecular Properties

• Compound Name: [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate
• PubChem CID: 175028988
• Molecular Formula: C31H26Cl3N3O5
• Molecular Weight: 626.92 g/mol
• Exact Mass: 625.09
• IUPAC Name: [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate
• SMILES: C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc3c4c(cccc42)C(OC(C)=O)CC3)CC1
• InChI: InChI=1S/C31H26Cl3N3O5/c1-3-25(39)36-11-9-17(10-12-36)30-28(29(35-42-30)27-21(33)13-19(32)14-22(27)34)31(40)37-15-18-7-8-24(41-16(2)38)20-5-4-6-23(37)26(18)20/h3-6,13-15,17,24H,1,7-12H2,2H3
• InChIKey: UJIDMFCUJADELK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 94.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.92
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate?

The IUPAC name of [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate (CID 175028988) is [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate.

What is the SMILES notation for [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate?

The canonical SMILES for [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate is C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc3c4c(cccc42)C(OC(C)=O)CC3)CC1.

What is the InChIKey of [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate?

The InChIKey is UJIDMFCUJADELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl3N3O5/c1-3-25(39)36-11-9-17(10-12-36)30-28(29(35-42-30)27-21(33)13-19(32)14-22(27)34)31(40)37-15-18-7-8-24(41-16(2)38)20-5-4-6-23(37)26(18)20/h3-6,13-15,17,24H,1,7-12H2,2H3.

What are the key properties of [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate?

[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate has a molecular weight of 626.92 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-4,5-dihydro-3H-benzo[cd]indol-5-yl] acetate is sourced from PubChem (CID 175028988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).