2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride

C31H29Cl4FN2O5 — CID 46928284

About 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride

2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride (PubChem CID 46928284) has the molecular formula C31H29Cl4FN2O5 and a molecular weight of 670.39 g/mol. Its IUPAC name is 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride
• PubChem CID: 46928284
• Molecular Formula: C31H29Cl4FN2O5
• Molecular Weight: 670.39 g/mol
• Exact Mass: 668.08
• IUPAC Name: 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCN1CCOC(c3cc(F)c(Cl)cc3Cl)C1)c(C)n2C(=O)c1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C31H28Cl3FN2O5.ClH/c1-18-22(23-13-21(40-2)7-8-28(23)37(18)31(39)19-3-5-20(32)6-4-19)15-30(38)42-12-10-36-9-11-41-29(17-36)24-14-27(35)26(34)16-25(24)33;/h3-8,13-14,16,29H,9-12,15,17H2,1-2H3;1H
• InChIKey: JEIQXSMYQFGFMS-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 70.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.39
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride?

The IUPAC name of 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride (CID 46928284) is 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride.

What is the SMILES notation for 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride?

The canonical SMILES for 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride is COc1ccc2c(c1)c(CC(=O)OCCN1CCOC(c3cc(F)c(Cl)cc3Cl)C1)c(C)n2C(=O)c1ccc(Cl)cc1.Cl.

What is the InChIKey of 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride?

The InChIKey is JEIQXSMYQFGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3FN2O5.ClH/c1-18-22(23-13-21(40-2)7-8-28(23)37(18)31(39)19-3-5-20(32)6-4-19)15-30(38)42-12-10-36-9-11-41-29(17-36)24-14-27(35)26(34)16-25(24)33;/h3-8,13-14,16,29H,9-12,15,17H2,1-2H3;1H.

What are the key properties of 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride?

2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride has a molecular weight of 670.39 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,4-dichloro-5-fluorophenyl)morpholin-4-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;hydrochloride is sourced from PubChem (CID 46928284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).