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

C30H24Cl3N3O6 — CID 130307200

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

(E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307200) has the molecular formula C30H24Cl3N3O6 and a molecular weight of 628.90 g/mol. Its IUPAC name is (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307200
• Molecular Formula: C30H24Cl3N3O6
• Molecular Weight: 628.90 g/mol
• Exact Mass: 627.07
• IUPAC Name: (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: C=CC(=O)N1CCC(O)(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1
• InChI: InChI=1S/C30H24Cl3N3O6/c1-3-22(37)35-11-9-30(41,10-12-35)28-26(27(34-42-28)25-19(32)13-18(31)14-20(25)33)29(40)36-15-16(2)24-17(7-8-23(38)39)5-4-6-21(24)36/h3-8,13-15,41H,1,9-12H2,2H3,(H,38,39)/b8-7+
• InChIKey: WCYDRAWVHFFUSE-BQYQJAHWSA-N
• XLogP: 6.35
• TPSA: 125.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
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 (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307200) is (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(O)(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1.

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

The InChIKey is WCYDRAWVHFFUSE-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H24Cl3N3O6/c1-3-22(37)35-11-9-30(41,10-12-35)28-26(27(34-42-28)25-19(32)13-18(31)14-20(25)33)29(40)36-15-16(2)24-17(7-8-23(38)39)5-4-6-21(24)36/h3-8,13-15,41H,1,9-12H2,2H3,(H,38,39)/b8-7+.

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

(E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 628.90 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[5-(4-hydroxy-1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).