5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C132H128F3N9O18 — CID 162222924

About 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 162222924) has the molecular formula C132H128F3N9O18 and a molecular weight of 2185.51 g/mol. Its IUPAC name is 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 162222924
• Molecular Formula: C132H128F3N9O18
• Molecular Weight: 2185.51 g/mol
• Exact Mass: 2183.93
• IUPAC Name: 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
• SMILES: COc1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OCCCN(C)c4nc5ccccc5o4)cc23)cc1.COc1ccc(-c2c(C(=O)O)n(Cc3cccc(OC)c3)c3ccc(OCCN(C)c4nc5ccccc5o4)cc23)cc1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(C4CCCC4)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(NC(=O)C4CC4)ccc32)c1
• InChI: InChI=1S/C35H30F3N3O5.C34H31N3O6.C32H35NO3.C31H32N2O4/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;1-36(34-35-28-9-4-5-10-30(28)43-34)17-18-42-26-15-16-29-27(20-26)31(23-11-13-24(40-2)14-12-23)32(33(38)39)37(29)21-22-7-6-8-25(19-22)41-3;1-32(2,3)25-15-12-23(13-16-25)29-27-19-24(22-9-5-6-10-22)14-17-28(27)33(30(29)31(34)35)20-21-8-7-11-26(18-21)36-4;1-31(2,3)22-12-10-20(11-13-22)27-25-17-23(32-29(34)21-8-9-21)14-15-26(25)33(28(27)30(35)36)18-19-6-5-7-24(16-19)37-4/h3-5,7-16,19-20H,6,17-18,21H2,1-2H3,(H,42,43);4-16,19-20H,17-18,21H2,1-3H3,(H,38,39);7-8,11-19,22H,5-6,9-10,20H2,1-4H3,(H,34,35);5-7,10-17,21H,8-9,18H2,1-4H3,(H,32,34)(H,35,36)
• InChIKey: ZUJGGWIUUSNUSR-UHFFFAOYSA-N
• XLogP: 29.58
• TPSA: 321.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.51
LogP ≤ 5	29.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The IUPAC name of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 162222924) is 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(Cc3cccc(C(F)(F)F)c3)c3ccc(OCCCN(C)c4nc5ccccc5o4)cc23)cc1.COc1ccc(-c2c(C(=O)O)n(Cc3cccc(OC)c3)c3ccc(OCCN(C)c4nc5ccccc5o4)cc23)cc1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(C4CCCC4)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(NC(=O)C4CC4)ccc32)c1.

What is the InChIKey of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The InChIKey is ZUJGGWIUUSNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O5.C34H31N3O6.C32H35NO3.C31H32N2O4/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;1-36(34-35-28-9-4-5-10-30(28)43-34)17-18-42-26-15-16-29-27(20-26)31(23-11-13-24(40-2)14-12-23)32(33(38)39)37(29)21-22-7-6-8-25(19-22)41-3;1-32(2,3)25-15-12-23(13-16-25)29-27-19-24(22-9-5-6-10-22)14-17-28(27)33(30(29)31(34)35)20-21-8-7-11-26(18-21)36-4;1-31(2,3)22-12-10-20(11-13-22)27-25-17-23(32-29(34)21-8-9-21)14-15-26(25)33(28(27)30(35)36)18-19-6-5-7-24(16-19)37-4/h3-5,7-16,19-20H,6,17-18,21H2,1-2H3,(H,42,43);4-16,19-20H,17-18,21H2,1-3H3,(H,38,39);7-8,11-19,22H,5-6,9-10,20H2,1-4H3,(H,34,35);5-7,10-17,21H,8-9,18H2,1-4H3,(H,32,34)(H,35,36).

What are the key properties of 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 2185.51 g/mol, XLogP of 29.58, 35 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)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;3-(4-tert-butylphenyl)-5-cyclopentyl-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 162222924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).