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

C30H25Cl2N3O5 — CID 130307189

About (E)-3-[1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307189) has the molecular formula C30H25Cl2N3O5 and a molecular weight of 578.45 g/mol. Its IUPAC name is (E)-3-[1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307189
• Molecular Formula: C30H25Cl2N3O5
• Molecular Weight: 578.45 g/mol
• Exact Mass: 577.12
• IUPAC Name: (E)-3-[1-[3-(2,6-dichlorophenyl)-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)cccc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1
• InChI: InChI=1S/C30H25Cl2N3O5/c1-3-23(36)34-14-12-19(13-15-34)29-27(28(33-40-29)26-20(31)7-5-8-21(26)32)30(39)35-16-17(2)25-18(10-11-24(37)38)6-4-9-22(25)35/h3-11,16,19H,1,12-15H2,2H3,(H,37,38)/b11-10+
• InChIKey: KRAUYSVFLVTJMW-ZHACJKMWSA-N
• XLogP: 6.59
• TPSA: 105.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	6.59
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-dichlorophenyl)-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-dichlorophenyl)-5-(1-prop-2-enoylpiperidin-4-yl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307189) is (E)-3-[1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-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)cccc3Cl)c2C(=O)n2cc(C)c3c(/C=C/C(=O)O)cccc32)CC1.

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

The InChIKey is KRAUYSVFLVTJMW-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H25Cl2N3O5/c1-3-23(36)34-14-12-19(13-15-34)29-27(28(33-40-29)26-20(31)7-5-8-21(26)32)30(39)35-16-17(2)25-18(10-11-24(37)38)6-4-9-22(25)35/h3-11,16,19H,1,12-15H2,2H3,(H,37,38)/b11-10+.

What are the key properties of (E)-3-[1-[3-(2,6-dichlorophenyl)-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-dichlorophenyl)-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 578.45 g/mol, XLogP of 6.59, 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-dichlorophenyl)-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 130307189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).