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

C32H30ClN3O5 — CID 130307032

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

(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307032) has the molecular formula C32H30ClN3O5 and a molecular weight of 572.06 g/mol. Its IUPAC name is (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-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-(4-chloro-2,6-dimethylphenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307032
• Molecular Formula: C32H30ClN3O5
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.19
• IUPAC Name: (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-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(C)cc(Cl)cc3C)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1
• InChI: InChI=1S/C32H30ClN3O5/c1-5-25(37)35-13-11-22(12-14-35)31-29(30(34-41-31)27-18(2)15-23(33)16-19(27)3)32(40)36-17-20(4)28-21(9-10-26(38)39)7-6-8-24(28)36/h5-10,15-17,22H,1,11-14H2,2-4H3,(H,38,39)/b10-9+
• InChIKey: MVRYLDWWLXDTFY-MDZDMXLPSA-N
• XLogP: 6.55
• 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	572.06
LogP ≤ 5	6.55
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-(4-chloro-2,6-dimethylphenyl)-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-(4-chloro-2,6-dimethylphenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307032) is (E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-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-(4-chloro-2,6-dimethylphenyl)-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-(4-chloro-2,6-dimethylphenyl)-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(C)cc(Cl)cc3C)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1.

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

The InChIKey is MVRYLDWWLXDTFY-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H30ClN3O5/c1-5-25(37)35-13-11-22(12-14-35)31-29(30(34-41-31)27-18(2)15-23(33)16-19(27)3)32(40)36-17-20(4)28-21(9-10-26(38)39)7-6-8-24(28)36/h5-10,15-17,22H,1,11-14H2,2-4H3,(H,38,39)/b10-9+.

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

(E)-3-[1-[3-(4-chloro-2,6-dimethylphenyl)-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 572.06 g/mol, XLogP of 6.55, 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-(4-chloro-2,6-dimethylphenyl)-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 130307032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).