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

C28H27FN2O4 — CID 130306993

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

(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130306993) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130306993
• Molecular Formula: C28H27FN2O4
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.20
• IUPAC Name: (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: Cc1cc(C)c(-c2noc(C(C)(C)F)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)c(C)c1
• InChI: InChI=1S/C28H27FN2O4/c1-15-12-16(2)22(17(3)13-15)25-24(26(35-30-25)28(5,6)29)27(34)31-14-18(4)23-19(10-11-21(32)33)8-7-9-20(23)31/h7-14H,1-6H3,(H,32,33)/b11-10+
• InChIKey: FCFMKLBKEDFTME-ZHACJKMWSA-N
• XLogP: 6.52
• TPSA: 85.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130306993) is (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is Cc1cc(C)c(-c2noc(C(C)(C)F)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)c(C)c1.

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

The InChIKey is FCFMKLBKEDFTME-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-15-12-16(2)22(17(3)13-15)25-24(26(35-30-25)28(5,6)29)27(34)31-14-18(4)23-19(10-11-21(32)33)8-7-9-20(23)31/h7-14H,1-6H3,(H,32,33)/b11-10+.

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

(E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 474.53 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[5-(2-fluoropropan-2-yl)-3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130306993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).