(E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C30H24Cl2FN3O5 — CID 130307076

About (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307076) has the molecular formula C30H24Cl2FN3O5 and a molecular weight of 596.44 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307076
• Molecular Formula: C30H24Cl2FN3O5
• Molecular Weight: 596.44 g/mol
• Exact Mass: 595.11
• IUPAC Name: (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(F)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1
• InChI: InChI=1S/C30H24Cl2FN3O5/c1-3-23(37)35-11-9-18(10-12-35)29-27(28(34-41-29)26-20(31)13-19(33)14-21(26)32)30(40)36-15-16(2)25-17(7-8-24(38)39)5-4-6-22(25)36/h3-8,13-15,18H,1,9-12H2,2H3,(H,38,39)/b8-7+
• InChIKey: OLSZYSVLPKIWFU-BQYQJAHWSA-N
• XLogP: 6.73
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.44
LogP ≤ 5	6.73
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 (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307076) is (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is C=CC(=O)N1CCC(c2onc(-c3c(Cl)cc(F)cc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1.

What is the InChIKey of (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The InChIKey is OLSZYSVLPKIWFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C30H24Cl2FN3O5/c1-3-23(37)35-11-9-18(10-12-35)29-27(28(34-41-29)26-20(31)13-19(33)14-21(26)32)30(40)36-15-16(2)25-17(7-8-24(38)39)5-4-6-22(25)36/h3-8,13-15,18H,1,9-12H2,2H3,(H,38,39)/b8-7+.

What are the key properties of (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

(E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 596.44 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(2,6-dichloro-4-fluorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).