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

C25H19Cl3N2O4 — CID 130306988

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

(E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130306988) has the molecular formula C25H19Cl3N2O4 and a molecular weight of 517.80 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130306988
• Molecular Formula: C25H19Cl3N2O4
• Molecular Weight: 517.80 g/mol
• Exact Mass: 516.04
• IUPAC Name: (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)C)c2cccc(/C=C/C(=O)O)c12
• InChI: InChI=1S/C25H19Cl3N2O4/c1-12(2)24-22(23(29-34-24)21-16(27)9-15(26)10-17(21)28)25(33)30-11-13(3)20-14(7-8-19(31)32)5-4-6-18(20)30/h4-12H,1-3H3,(H,31,32)/b8-7+
• InChIKey: MNHSYSZAEPPKAS-BQYQJAHWSA-N
• XLogP: 7.47
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.80
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130306988) is (E)-3-[3-methyl-1-[5-propan-2-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)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)C)c2cccc(/C=C/C(=O)O)c12.

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

The InChIKey is MNHSYSZAEPPKAS-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4/c1-12(2)24-22(23(29-34-24)21-16(27)9-15(26)10-17(21)28)25(33)30-11-13(3)20-14(7-8-19(31)32)5-4-6-18(20)30/h4-12H,1-3H3,(H,31,32)/b8-7+.

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

(E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 517.80 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methyl-1-[5-propan-2-yl-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).