(E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

C30H24Cl3N3O5 — CID 130307191

About (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid

(E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307191) has the molecular formula C30H24Cl3N3O5 and a molecular weight of 612.90 g/mol. Its IUPAC name is (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130307191
• Molecular Formula: C30H24Cl3N3O5
• Molecular Weight: 612.90 g/mol
• Exact Mass: 611.08
• IUPAC Name: (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C(\C)C(=O)O)cccc32)CC1
• InChI: InChI=1S/C30H24Cl3N3O5/c1-3-24(37)35-10-7-17(8-11-35)28-26(27(34-41-28)25-21(32)14-19(31)15-22(25)33)29(38)36-12-9-20-18(5-4-6-23(20)36)13-16(2)30(39)40/h3-6,9,12-15,17H,1,7-8,10-11H2,2H3,(H,39,40)/b16-13+
• InChIKey: DVCSJUAIOWDAIW-DTQAZKPQSA-N
• XLogP: 7.32
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307191) is (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2ccc3c(/C=C(\C)C(=O)O)cccc32)CC1.

What is the InChIKey of (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The InChIKey is DVCSJUAIOWDAIW-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H24Cl3N3O5/c1-3-24(37)35-10-7-17(8-11-35)28-26(27(34-41-28)25-21(32)14-19(31)15-22(25)33)29(38)36-12-9-20-18(5-4-6-23(20)36)13-16(2)30(39)40/h3-6,9,12-15,17H,1,7-8,10-11H2,2H3,(H,39,40)/b16-13+.

What are the key properties of (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

(E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 612.90 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-methyl-3-[1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).