(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate

C27H23ClFN2O4- — CID 140816787

About (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate

(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate (PubChem CID 140816787) has the molecular formula C27H23ClFN2O4- and a molecular weight of 493.94 g/mol. Its IUPAC name is (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate
• PubChem CID: 140816787
• Molecular Formula: C27H23ClFN2O4-
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.13
• IUPAC Name: (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate
• SMILES: Cc1cc(Cl)cc(C)c1-c1noc(C(C)(C)F)c1C(=O)n1cc(C)c2c(/C=C/C(=O)[O-])cccc21
• InChI: InChI=1S/C27H24ClFN2O4/c1-14-11-18(28)12-15(2)21(14)24-23(25(35-30-24)27(4,5)29)26(34)31-13-16(3)22-17(9-10-20(32)33)7-6-8-19(22)31/h6-13H,1-5H3,(H,32,33)/p-1/b10-9+
• InChIKey: HJHDYWCLTZCBAL-MDZDMXLPSA-M
• XLogP: 5.53
• TPSA: 88.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
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-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate?

The IUPAC name of (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate (CID 140816787) is (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate.

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

The canonical SMILES for (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate is Cc1cc(Cl)cc(C)c1-c1noc(C(C)(C)F)c1C(=O)n1cc(C)c2c(/C=C/C(=O)[O-])cccc21.

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

The InChIKey is HJHDYWCLTZCBAL-MDZDMXLPSA-M. The full InChI is InChI=1S/C27H24ClFN2O4/c1-14-11-18(28)12-15(2)21(14)24-23(25(35-30-24)27(4,5)29)26(34)31-13-16(3)22-17(9-10-20(32)33)7-6-8-19(22)31/h6-13H,1-5H3,(H,32,33)/p-1/b10-9+.

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

(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate has a molecular weight of 493.94 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(2-fluoropropan-2-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoate is sourced from PubChem (CID 140816787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).