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

C27H22Cl3N3O4 — CID 130307008

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

(E)-3-[3-methyl-1-[5-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (PubChem CID 130307008) has the molecular formula C27H22Cl3N3O4 and a molecular weight of 558.85 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-[5-[1-(methylamino)cyclobutyl]-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-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• PubChem CID: 130307008
• Molecular Formula: C27H22Cl3N3O4
• Molecular Weight: 558.85 g/mol
• Exact Mass: 557.07
• IUPAC Name: (E)-3-[3-methyl-1-[5-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid
• SMILES: CNC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CCC1
• InChI: InChI=1S/C27H22Cl3N3O4/c1-14-13-33(19-6-3-5-15(21(14)19)7-8-20(34)35)26(36)23-24(22-17(29)11-16(28)12-18(22)30)32-37-25(23)27(31-2)9-4-10-27/h3,5-8,11-13,31H,4,9-10H2,1-2H3,(H,34,35)/b8-7+
• InChIKey: UVTWTYURHDRISP-BQYQJAHWSA-N
• XLogP: 6.95
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	6.95
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-[1-(methylamino)cyclobutyl]-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-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid (CID 130307008) is (E)-3-[3-methyl-1-[5-[1-(methylamino)cyclobutyl]-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-[1-(methylamino)cyclobutyl]-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-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is CNC1(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CCC1.

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

The InChIKey is UVTWTYURHDRISP-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4/c1-14-13-33(19-6-3-5-15(21(14)19)7-8-20(34)35)26(36)23-24(22-17(29)11-16(28)12-18(22)30)32-37-25(23)27(31-2)9-4-10-27/h3,5-8,11-13,31H,4,9-10H2,1-2H3,(H,34,35)/b8-7+.

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

(E)-3-[3-methyl-1-[5-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid has a molecular weight of 558.85 g/mol, XLogP of 6.95, 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-[1-(methylamino)cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).