tert-butyl (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-enoate

C30H30Cl3N3O4 — CID 130307180

About tert-butyl (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-enoate

tert-butyl (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-enoate (PubChem CID 130307180) has the molecular formula C30H30Cl3N3O4 and a molecular weight of 602.95 g/mol. Its IUPAC name is tert-butyl (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-enoate.

Molecular Properties

• Compound Name: tert-butyl (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-enoate
• PubChem CID: 130307180
• Molecular Formula: C30H30Cl3N3O4
• Molecular Weight: 602.95 g/mol
• Exact Mass: 601.13
• IUPAC Name: tert-butyl (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-enoate
• SMILES: CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(C)c2c(/C=C/C(=O)OC(C)(C)C)cccc21
• InChI: InChI=1S/C30H30Cl3N3O4/c1-16-15-36(21-10-8-9-17(23(16)21)11-12-22(37)39-29(2,3)4)28(38)25-26(35-40-27(25)30(5,6)34-7)24-19(32)13-18(31)14-20(24)33/h8-15,34H,1-7H3/b12-11+
• InChIKey: JPKSIVLILPWFIV-VAWYXSNFSA-N
• XLogP: 8.06
• TPSA: 86.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.95
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
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 tert-butyl (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-enoate?

The IUPAC name of tert-butyl (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-enoate (CID 130307180) is tert-butyl (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-enoate.

What is the SMILES notation for tert-butyl (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-enoate?

The canonical SMILES for tert-butyl (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-enoate is CNC(C)(C)c1onc(-c2c(Cl)cc(Cl)cc2Cl)c1C(=O)n1cc(C)c2c(/C=C/C(=O)OC(C)(C)C)cccc21.

What is the InChIKey of tert-butyl (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-enoate?

The InChIKey is JPKSIVLILPWFIV-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H30Cl3N3O4/c1-16-15-36(21-10-8-9-17(23(16)21)11-12-22(37)39-29(2,3)4)28(38)25-26(35-40-27(25)30(5,6)34-7)24-19(32)13-18(31)14-20(24)33/h8-15,34H,1-7H3/b12-11+.

What are the key properties of tert-butyl (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-enoate?

tert-butyl (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-enoate has a molecular weight of 602.95 g/mol, XLogP of 8.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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-enoate is sourced from PubChem (CID 130307180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).