3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid

C146H157Cl3N18O17 — CID 161277513

About 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid

3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid (PubChem CID 161277513) has the molecular formula C146H157Cl3N18O17 and a molecular weight of 2542.33 g/mol. Its IUPAC name is 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid
• PubChem CID: 161277513
• Molecular Formula: C146H157Cl3N18O17
• Molecular Weight: 2542.33 g/mol
• Exact Mass: 2539.10
• IUPAC Name: 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid
• SMILES: CC(C)CN(C)c1cc(Cl)c(CCC(=O)O)cc1-c1ccc2[nH]ncc2c1.CCCCOc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCOc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(N(C)CC(C)C)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NCC(C)C)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O
• InChI: InChI=1S/C28H29N3O4.C27H26ClN3O4.C27H26ClN3O3.C22H27N3O2.C21H24ClN3O2.C21H25N3O2/c1-3-4-13-35-23-9-5-19(6-10-23)28(34)30-26-14-18(2)20(8-12-27(32)33)16-24(26)21-7-11-25-22(15-21)17-29-31-25;1-2-3-12-35-21-8-4-17(5-9-21)27(34)30-25-15-23(28)19(7-11-26(32)33)14-22(25)18-6-10-24-20(13-18)16-29-31-24;1-2-3-4-17-5-7-18(8-6-17)27(34)30-25-15-23(28)20(10-12-26(32)33)14-22(25)19-9-11-24-21(13-19)16-29-31-24;1-14(2)13-25(4)21-9-15(3)16(6-8-22(26)27)11-19(21)17-5-7-20-18(10-17)12-23-24-20;1-13(2)12-25(3)20-10-18(22)15(5-7-21(26)27)9-17(20)14-4-6-19-16(8-14)11-23-24-19;1-13(2)11-22-20-8-14(3)15(5-7-21(25)26)10-18(20)16-4-6-19-17(9-16)12-23-24-19/h5-7,9-11,14-17H,3-4,8,12-13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);4-6,8-10,13-16H,2-3,7,11-12H2,1H3,(H,29,31)(H,30,34)(H,32,33);5-9,11,13-16H,2-4,10,12H2,1H3,(H,29,31)(H,30,34)(H,32,33);5,7,9-12,14H,6,8,13H2,1-4H3,(H,23,24)(H,26,27);4,6,8-11,13H,5,7,12H2,1-3H3,(H,23,24)(H,26,27);4,6,8-10,12-13,22H,5,7,11H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: VEQDNGNKMJCFNI-UHFFFAOYSA-N
• XLogP: 33.08
• TPSA: 520.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2542.33
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid?

The IUPAC name of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid (CID 161277513) is 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid is CC(C)CN(C)c1cc(Cl)c(CCC(=O)O)cc1-c1ccc2[nH]ncc2c1.CCCCOc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCOc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(N(C)CC(C)C)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NCC(C)C)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.

What is the InChIKey of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid?

The InChIKey is VEQDNGNKMJCFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.C27H26ClN3O4.C27H26ClN3O3.C22H27N3O2.C21H24ClN3O2.C21H25N3O2/c1-3-4-13-35-23-9-5-19(6-10-23)28(34)30-26-14-18(2)20(8-12-27(32)33)16-24(26)21-7-11-25-22(15-21)17-29-31-25;1-2-3-12-35-21-8-4-17(5-9-21)27(34)30-25-15-23(28)19(7-11-26(32)33)14-22(25)18-6-10-24-20(13-18)16-29-31-24;1-2-3-4-17-5-7-18(8-6-17)27(34)30-25-15-23(28)20(10-12-26(32)33)14-22(25)19-9-11-24-21(13-19)16-29-31-24;1-14(2)13-25(4)21-9-15(3)16(6-8-22(26)27)11-19(21)17-5-7-20-18(10-17)12-23-24-20;1-13(2)12-25(3)20-10-18(22)15(5-7-21(26)27)9-17(20)14-4-6-19-16(8-14)11-23-24-19;1-13(2)11-22-20-8-14(3)15(5-7-21(25)26)10-18(20)16-4-6-19-17(9-16)12-23-24-19/h5-7,9-11,14-17H,3-4,8,12-13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);4-6,8-10,13-16H,2-3,7,11-12H2,1H3,(H,29,31)(H,30,34)(H,32,33);5-9,11,13-16H,2-4,10,12H2,1H3,(H,29,31)(H,30,34)(H,32,33);5,7,9-12,14H,6,8,13H2,1-4H3,(H,23,24)(H,26,27);4,6,8-11,13H,5,7,12H2,1-3H3,(H,23,24)(H,26,27);4,6,8-10,12-13,22H,5,7,11H2,1-3H3,(H,23,24)(H,25,26).

What are the key properties of 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid?

3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid has a molecular weight of 2542.33 g/mol, XLogP of 33.08, 50 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-butoxybenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[4-[(4-butoxybenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[4-[(4-butylbenzoyl)amino]-2-chloro-5-(1H-indazol-5-yl)phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[methyl(2-methylpropyl)amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-(2-methylpropylamino)phenyl]propanoic acid is sourced from PubChem (CID 161277513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).