ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

C37H34F3N3O5 — CID 59066175

About ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate

ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (PubChem CID 59066175) has the molecular formula C37H34F3N3O5 and a molecular weight of 657.69 g/mol. Its IUPAC name is ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
• PubChem CID: 59066175
• Molecular Formula: C37H34F3N3O5
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.25
• IUPAC Name: ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc2n1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H34F3N3O5/c1-4-46-35(44)34-33(25-13-15-27(45-3)16-14-25)29-22-28(47-20-8-19-42(2)36-41-30-11-5-6-12-32(30)48-36)17-18-31(29)43(34)23-24-9-7-10-26(21-24)37(38,39)40/h5-7,9-18,21-22H,4,8,19-20,23H2,1-3H3
• InChIKey: RYAGEPPTTTUTBN-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 78.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
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 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?

The IUPAC name of ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate (CID 59066175) is ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?

The canonical SMILES for ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)c2cc(OCCCN(C)c3nc4ccccc4o3)ccc2n1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?

The InChIKey is RYAGEPPTTTUTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F3N3O5/c1-4-46-35(44)34-33(25-13-15-27(45-3)16-14-25)29-22-28(47-20-8-19-42(2)36-41-30-11-5-6-12-32(30)48-36)17-18-31(29)43(34)23-24-9-7-10-26(21-24)37(38,39)40/h5-7,9-18,21-22H,4,8,19-20,23H2,1-3H3.

What are the key properties of ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate?

ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate has a molecular weight of 657.69 g/mol, XLogP of 8.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate is sourced from PubChem (CID 59066175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).