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

C138H139Cl2N15O17 — CID 161008061

IUPAC3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CC(C)Cc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(NC(=O)c2ccc(CC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O
InChIInChI=1S/C28H29N3O4.2C28H29N3O3.C27H26ClN3O4.C27H26ClN3O3/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25;1-17(2)12-19-4-6-20(7-5-19)28(34)30-26-13-18(3)21(9-11-27(32)33)15-24(26)22-8-10-25-23(14-22)16-29-31-25;1-3-4-5-19-6-8-20(9-7-19)28(34)30-26-14-18(2)21(11-13-27(32)33)16-24(26)22-10-12-25-23(15-22)17-29-31-25;1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24;1-16(2)11-17-3-5-18(6-4-17)27(34)30-25-14-23(28)20(8-10-26(32)33)13-22(25)19-7-9-24-21(12-19)15-29-31-24/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);6-10,12,14-17H,3-5,11,13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-7,9,12-16H,8,10-11H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyTWTNWWOPOOTJRD-UHFFFAOYSA-N
MW2350.62 g/mol
LogP30.54
Rot. Bonds43

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

3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid (PubChem CID 161008061) has the molecular formula C138H139Cl2N15O17 and a molecular weight of 2350.62 g/mol. Its IUPAC name is 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid
PubChem CID161008061
Molecular FormulaC138H139Cl2N15O17
Molecular Weight2350.62 g/mol
Exact Mass2347.99
IUPAC Name3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid
SMILESCC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CC(C)Cc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(NC(=O)c2ccc(CC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O
InChIInChI=1S/C28H29N3O4.2C28H29N3O3.C27H26ClN3O4.C27H26ClN3O3/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25;1-17(2)12-19-4-6-20(7-5-19)28(34)30-26-13-18(3)21(9-11-27(32)33)15-24(26)22-8-10-25-23(14-22)16-29-31-25;1-3-4-5-19-6-8-20(9-7-19)28(34)30-26-14-18(2)21(11-13-27(32)33)16-24(26)22-10-12-25-23(15-22)17-29-31-25;1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24;1-16(2)11-17-3-5-18(6-4-17)27(34)30-25-14-23(28)20(8-10-26(32)33)13-22(25)19-7-9-24-21(12-19)15-29-31-24/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);6-10,12,14-17H,3-5,11,13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-7,9,12-16H,8,10-11H2,1-2H3,(H,29,31)(H,30,34)(H,32,33)
InChIKeyTWTNWWOPOOTJRD-UHFFFAOYSA-N
XLogP30.54
TPSA493.86 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms172
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.62
LogP ≤ 530.54
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Analyze 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid (CID 161008061) is 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid is CC(C)COc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CC(C)Cc1ccc(C(=O)Nc2cc(Cl)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.CCCCc1ccc(C(=O)Nc2cc(C)c(CCC(=O)O)cc2-c2ccc3[nH]ncc3c2)cc1.Cc1cc(NC(=O)c2ccc(CC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.Cc1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(-c2ccc3[nH]ncc3c2)cc1CCC(=O)O.
What is the InChIKey of 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is TWTNWWOPOOTJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.2C28H29N3O3.C27H26ClN3O4.C27H26ClN3O3/c1-17(2)16-35-23-8-4-19(5-9-23)28(34)30-26-12-18(3)20(7-11-27(32)33)14-24(26)21-6-10-25-22(13-21)15-29-31-25;1-17(2)12-19-4-6-20(7-5-19)28(34)30-26-13-18(3)21(9-11-27(32)33)15-24(26)22-8-10-25-23(14-22)16-29-31-25;1-3-4-5-19-6-8-20(9-7-19)28(34)30-26-14-18(2)21(11-13-27(32)33)16-24(26)22-10-12-25-23(15-22)17-29-31-25;1-16(2)15-35-21-7-3-17(4-8-21)27(34)30-25-13-23(28)19(6-10-26(32)33)12-22(25)18-5-9-24-20(11-18)14-29-31-24;1-16(2)11-17-3-5-18(6-4-17)27(34)30-25-14-23(28)20(8-10-26(32)33)13-22(25)19-7-9-24-21(12-19)15-29-31-24/h4-6,8-10,12-15,17H,7,11,16H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);4-8,10,13-17H,9,11-12H2,1-3H3,(H,29,31)(H,30,34)(H,32,33);6-10,12,14-17H,3-5,11,13H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-5,7-9,11-14,16H,6,10,15H2,1-2H3,(H,29,31)(H,30,34)(H,32,33);3-7,9,12-16H,8,10-11H2,1-2H3,(H,29,31)(H,30,34)(H,32,33).
What are the key properties of 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid?
3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 2350.62 g/mol, XLogP of 30.54, 43 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-butylbenzoyl)amino]-5-(1H-indazol-5-yl)-2-methylphenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[2-chloro-5-(1H-indazol-5-yl)-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]propanoic acid;3-[5-(1H-indazol-5-yl)-2-methyl-4-[[4-(2-methylpropyl)benzoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 161008061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).