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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C131H127F3N10O18 — CID 157429512

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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 157429512) has the molecular formula C131H127F3N10O18 and a molecular weight of 2186.50 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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
• PubChem CID: 157429512
• Molecular Formula: C131H127F3N10O18
• Molecular Weight: 2186.50 g/mol
• Exact Mass: 2184.93
• 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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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(NC(=O)C4CC4)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(NCC4CC4)ccc32)c1
• InChI: InChI=1S/C35H30F3N3O5.C34H31N3O6.C31H32N2O4.C31H34N2O3/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;1-31(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;1-31(2,3)23-12-10-22(11-13-23)28-26-17-24(32-18-20-8-9-20)14-15-27(26)33(29(28)30(34)35)19-21-6-5-7-25(16-21)36-4/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);5-7,10-17,21H,8-9,18H2,1-4H3,(H,32,34)(H,35,36);5-7,10-17,20,32H,8-9,18-19H2,1-4H3,(H,34,35)
• InChIKey: BQJBWDHTJSNPLP-UHFFFAOYSA-N
• XLogP: 28.75
• TPSA: 333.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 37
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2186.50
LogP ≤ 5	28.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 157429512) 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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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(NC(=O)C4CC4)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3cc(NCC4CC4)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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?

The InChIKey is BQJBWDHTJSNPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O5.C34H31N3O6.C31H32N2O4.C31H34N2O3/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;1-31(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;1-31(2,3)23-12-10-22(11-13-23)28-26-17-24(32-18-20-8-9-20)14-15-27(26)33(29(28)30(34)35)19-21-6-5-7-25(16-21)36-4/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);5-7,10-17,21H,8-9,18H2,1-4H3,(H,32,34)(H,35,36);5-7,10-17,20,32H,8-9,18-19H2,1-4H3,(H,34,35).

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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 2186.50 g/mol, XLogP of 28.75, 37 rotatable bonds, 6 hydrogen bond donors, and 23 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-(cyclopropanecarbonylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(4-tert-butylphenyl)-5-(cyclopropylmethylamino)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 157429512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).