(E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

C29H26Cl3N3O4 — CID 130307158

About (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid

(E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (PubChem CID 130307158) has the molecular formula C29H26Cl3N3O4 and a molecular weight of 586.90 g/mol. Its IUPAC name is (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• PubChem CID: 130307158
• Molecular Formula: C29H26Cl3N3O4
• Molecular Weight: 586.90 g/mol
• Exact Mass: 585.10
• IUPAC Name: (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid
• SMILES: Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(CN(C)C)CCC2)c2cccc(/C=C/C(=O)O)c12
• InChI: InChI=1S/C29H26Cl3N3O4/c1-16-14-35(21-7-4-6-17(23(16)21)8-9-22(36)37)28(38)25-26(24-19(31)12-18(30)13-20(24)32)33-39-27(25)29(10-5-11-29)15-34(2)3/h4,6-9,12-14H,5,10-11,15H2,1-3H3,(H,36,37)/b9-8+
• InChIKey: ZCYNRQVUCJXHSY-CMDGGOBGSA-N
• XLogP: 7.33
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.90
LogP ≤ 5	7.33
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-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid (CID 130307158) is (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C2(CN(C)C)CCC2)c2cccc(/C=C/C(=O)O)c12.

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

The InChIKey is ZCYNRQVUCJXHSY-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H26Cl3N3O4/c1-16-14-35(21-7-4-6-17(23(16)21)8-9-22(36)37)28(38)25-26(24-19(31)12-18(30)13-20(24)32)33-39-27(25)29(10-5-11-29)15-34(2)3/h4,6-9,12-14H,5,10-11,15H2,1-3H3,(H,36,37)/b9-8+.

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

(E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid has a molecular weight of 586.90 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[5-[1-[(dimethylamino)methyl]cyclobutyl]-3-(2,4,6-trichlorophenyl)-1,2-oxazole-4-carbonyl]-3-methylindol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 130307158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).