ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate

C30H28ClF3N2O6 — CID 175439796

About ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate

ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate (PubChem CID 175439796) has the molecular formula C30H28ClF3N2O6 and a molecular weight of 605.01 g/mol. Its IUPAC name is ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate
• PubChem CID: 175439796
• Molecular Formula: C30H28ClF3N2O6
• Molecular Weight: 605.01 g/mol
• Exact Mass: 604.16
• IUPAC Name: ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate
• SMILES: CCOC(=O)CCOCc1cc(NC(C(=O)n2ccc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1
• InChI: InChI=1S/C30H28ClF3N2O6/c1-3-41-27(37)11-13-40-18-19-14-23(16-25(15-19)39-2)35-28(21-4-7-22(31)8-5-21)29(38)36-12-10-20-6-9-24(17-26(20)36)42-30(32,33)34/h4-10,12,14-17,28,35H,3,11,13,18H2,1-2H3
• InChIKey: DMCFLDUQHHDFHY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.01
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate?

The IUPAC name of ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate (CID 175439796) is ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate.

What is the SMILES notation for ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate?

The canonical SMILES for ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate is CCOC(=O)CCOCc1cc(NC(C(=O)n2ccc3ccc(OC(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC)c1.

What is the InChIKey of ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate?

The InChIKey is DMCFLDUQHHDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N2O6/c1-3-41-27(37)11-13-40-18-19-14-23(16-25(15-19)39-2)35-28(21-4-7-22(31)8-5-21)29(38)36-12-10-20-6-9-24(17-26(20)36)42-30(32,33)34/h4-10,12,14-17,28,35H,3,11,13,18H2,1-2H3.

What are the key properties of ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate?

ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate has a molecular weight of 605.01 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)indol-1-yl]ethyl]amino]-5-methoxyphenyl]methoxy]propanoate is sourced from PubChem (CID 175439796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).