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

C35H30F3N3O5 — CID 10168163

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

5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 10168163) has the molecular formula C35H30F3N3O5 and a molecular weight of 629.64 g/mol. Its IUPAC name is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 10168163
• Molecular Formula: C35H30F3N3O5
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.21
• IUPAC Name: 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OCCCN(C)c4nc5ccccc5o4)cc23)cc1
• InChI: InChI=1S/C35H30F3N3O5/c1-40(34-39-28-9-3-4-10-30(28)46-34)17-6-18-45-26-15-16-29-27(20-26)31(23-11-13-25(44-2)14-12-23)32(33(42)43)41(29)21-22-7-5-8-24(19-22)35(36,37)38/h3-5,7-16,19-20H,6,17-18,21H2,1-2H3,(H,42,43)
• InChIKey: KDUOXEOOWPQFOB-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 10168163) is 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

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

The canonical SMILES for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OCCCN(C)c4nc5ccccc5o4)cc23)cc1.

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

The InChIKey is KDUOXEOOWPQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O5/c1-40(34-39-28-9-3-4-10-30(28)46-34)17-6-18-45-26-15-16-29-27(20-26)31(23-11-13-25(44-2)14-12-23)32(33(42)43)41(29)21-22-7-5-8-24(19-22)35(36,37)38/h3-5,7-16,19-20H,6,17-18,21H2,1-2H3,(H,42,43).

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

5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10168163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).