dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate

C33H23Cl3N2O6 — CID 146473189

About dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate

dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate (PubChem CID 146473189) has the molecular formula C33H23Cl3N2O6 and a molecular weight of 649.91 g/mol. Its IUPAC name is dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate
• PubChem CID: 146473189
• Molecular Formula: C33H23Cl3N2O6
• Molecular Weight: 649.91 g/mol
• Exact Mass: 648.06
• IUPAC Name: dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2ccn(C(=O)OC)c2c1
• InChI: InChI=1S/C33H23Cl3N2O6/c1-41-32(39)21-14-20(23-12-13-38(28(23)15-21)33(40)42-2)9-6-18-10-11-22(16-27(18)36)43-17-24-30(37-44-31(24)19-7-8-19)29-25(34)4-3-5-26(29)35/h3-5,10-16,19H,7-8,17H2,1-2H3
• InChIKey: QSIJEOBWCUFYHF-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 92.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.91
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate?

The IUPAC name of dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate (CID 146473189) is dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate.

What is the SMILES notation for dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate?

The canonical SMILES for dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate is COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)c2ccn(C(=O)OC)c2c1.

What is the InChIKey of dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate?

The InChIKey is QSIJEOBWCUFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl3N2O6/c1-41-32(39)21-14-20(23-12-13-38(28(23)15-21)33(40)42-2)9-6-18-10-11-22(16-27(18)36)43-17-24-30(37-44-31(24)19-7-8-19)29-25(34)4-3-5-26(29)35/h3-5,10-16,19H,7-8,17H2,1-2H3.

What are the key properties of dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate?

dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate has a molecular weight of 649.91 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate is sourced from PubChem (CID 146473189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).