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

C26H22Cl3N3O4 — CID 130307150

About (E)-3-[3-methyl-1-[5-[2-(methylamino)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-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307150) has the molecular formula C26H22Cl3N3O4 and a molecular weight of 546.84 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-[5-[2-(methylamino)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-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130307150
• Molecular Formula: C26H22Cl3N3O4
• Molecular Weight: 546.84 g/mol
• Exact Mass: 545.07
• IUPAC Name: (E)-3-[3-methyl-1-[5-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(C)c2c(/C=C/C(=O)O)cccc21
• InChI: InChI=1S/C26H22Cl3N3O4/c1-13-12-32(18-7-5-6-14(20(13)18)8-9-19(33)34)25(35)22-23(31-36-24(22)26(2,3)30-4)21-16(28)10-15(27)11-17(21)29/h5-12,30H,1-4H3,(H,33,34)/b9-8+
• InChIKey: JGTKFHUTIOMNMG-CMDGGOBGSA-N
• XLogP: 6.81
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
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)-3-[3-methyl-1-[5-[2-(methylamino)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-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307150) is (E)-3-[3-methyl-1-[5-[2-(methylamino)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-[2-(methylamino)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-[2-(methylamino)propan-2-yl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(C)c2c(/C=C/C(=O)O)cccc21.

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

The InChIKey is JGTKFHUTIOMNMG-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H22Cl3N3O4/c1-13-12-32(18-7-5-6-14(20(13)18)8-9-19(33)34)25(35)22-23(31-36-24(22)26(2,3)30-4)21-16(28)10-15(27)11-17(21)29/h5-12,30H,1-4H3,(H,33,34)/b9-8+.

What are the key properties of (E)-3-[3-methyl-1-[5-[2-(methylamino)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-[2-(methylamino)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 546.84 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-methyl-1-[5-[2-(methylamino)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 130307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).