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

C31H21Cl3N2O4 — CID 146473141

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

methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate (PubChem CID 146473141) has the molecular formula C31H21Cl3N2O4 and a molecular weight of 591.88 g/mol. Its IUPAC name is methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate
• PubChem CID: 146473141
• Molecular Formula: C31H21Cl3N2O4
• Molecular Weight: 591.88 g/mol
• Exact Mass: 590.06
• IUPAC Name: methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate
• SMILES: COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc2[nH]ccc12
• InChI: InChI=1S/C31H21Cl3N2O4/c1-38-31(37)22-13-17(14-27-21(22)11-12-35-27)5-6-18-9-10-20(15-26(18)34)39-16-23-29(36-40-30(23)19-7-8-19)28-24(32)3-2-4-25(28)33/h2-4,9-15,19,35H,7-8,16H2,1H3
• InChIKey: HOJILTVSPUZOBK-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.88
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate (CID 146473141) is methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate.

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

The canonical SMILES for methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate is COC(=O)c1cc(C#Cc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2Cl)cc2[nH]ccc12.

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

The InChIKey is HOJILTVSPUZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3N2O4/c1-38-31(37)22-13-17(14-27-21(22)11-12-35-27)5-6-18-9-10-20(15-26(18)34)39-16-23-29(36-40-30(23)19-7-8-19)28-24(32)3-2-4-25(28)33/h2-4,9-15,19,35H,7-8,16H2,1H3.

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

methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate has a molecular weight of 591.88 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 146473141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).