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

C30H26Cl3N3O5 — CID 130307350

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

3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid (PubChem CID 130307350) has the molecular formula C30H26Cl3N3O5 and a molecular weight of 614.91 g/mol. Its IUPAC name is 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid
• PubChem CID: 130307350
• Molecular Formula: C30H26Cl3N3O5
• Molecular Weight: 614.91 g/mol
• Exact Mass: 613.09
• IUPAC Name: 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid
• SMILES: C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(Cl)cc3Cl)c2C(=O)n2cc(C)c3c(CCC(=O)O)cccc32)CC1
• InChI: InChI=1S/C30H26Cl3N3O5/c1-3-23(37)35-11-9-18(10-12-35)29-27(28(34-41-29)26-20(32)13-19(31)14-21(26)33)30(40)36-15-16(2)25-17(7-8-24(38)39)5-4-6-22(25)36/h3-6,13-15,18H,1,7-12H2,2H3,(H,38,39)
• InChIKey: APFWWCWTBSANOT-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.91
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
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 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid?

The IUPAC name of 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid (CID 130307350) is 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid.

What is the SMILES notation for 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid?

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

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

The InChIKey is APFWWCWTBSANOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3N3O5/c1-3-23(37)35-11-9-18(10-12-35)29-27(28(34-41-29)26-20(32)13-19(31)14-21(26)33)30(40)36-15-16(2)25-17(7-8-24(38)39)5-4-6-22(25)36/h3-6,13-15,18H,1,7-12H2,2H3,(H,38,39).

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

3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid has a molecular weight of 614.91 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-1-[5-(1-prop-2-enoylpiperidin-4-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]indol-4-yl]propanoic acid is sourced from PubChem (CID 130307350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).