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

C36H29Cl3N2O6 — CID 146473218

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

1-O-tert-butyl 6-O-methyl 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 146473218) has the molecular formula C36H29Cl3N2O6 and a molecular weight of 692.00 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 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: 1-O-tert-butyl 6-O-methyl 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: 146473218
• Molecular Formula: C36H29Cl3N2O6
• Molecular Weight: 692.00 g/mol
• Exact Mass: 690.11
• IUPAC Name: 1-O-tert-butyl 6-O-methyl 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(C)(C)C)c2c1
• InChI: InChI=1S/C36H29Cl3N2O6/c1-36(2,3)46-35(43)41-15-14-25-22(16-23(17-30(25)41)34(42)44-4)11-8-20-12-13-24(18-29(20)39)45-19-26-32(40-47-33(26)21-9-10-21)31-27(37)6-5-7-28(31)38/h5-7,12-18,21H,9-10,19H2,1-4H3
• InChIKey: KVONTYCPTSWRME-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 92.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.00
LogP ≤ 5	9.68
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 1-O-tert-butyl 6-O-methyl 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 1-O-tert-butyl 6-O-methyl 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]indole-1,6-dicarboxylate (CID 146473218) is 1-O-tert-butyl 6-O-methyl 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 1-O-tert-butyl 6-O-methyl 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 1-O-tert-butyl 6-O-methyl 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(C)(C)C)c2c1.

What is the InChIKey of 1-O-tert-butyl 6-O-methyl 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 KVONTYCPTSWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29Cl3N2O6/c1-36(2,3)46-35(43)41-15-14-25-22(16-23(17-30(25)41)34(42)44-4)11-8-20-12-13-24(18-29(20)39)45-19-26-32(40-47-33(26)21-9-10-21)31-27(37)6-5-7-28(31)38/h5-7,12-18,21H,9-10,19H2,1-4H3.

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

1-O-tert-butyl 6-O-methyl 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 692.00 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 6-O-methyl 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 146473218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).