4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

C121H98Cl4F9N11O21 — CID 163649860

About 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)

4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163649860) has the molecular formula C121H98Cl4F9N11O21 and a molecular weight of 2354.96 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

• Compound Name: 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• PubChem CID: 163649860
• Molecular Formula: C121H98Cl4F9N11O21
• Molecular Weight: 2354.96 g/mol
• Exact Mass: 2351.55
• IUPAC Name: 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)
• SMILES: Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3cc4ccccc4n3-c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)CC(NC(=O)c2cc3ccccc3n2C(=O)c2cc(O)cc(O)c2)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C35H26Cl2N2O9.C32H24Cl2F3N3O4.2C27H24F3N3O4/c36-25-13-20(30(43)9-8-18-4-3-6-22(40)10-18)14-26(37)32(25)31(44)17-27(35(47)48)38-33(45)29-15-19-5-1-2-7-28(19)39(29)34(46)21-11-23(41)16-24(42)12-21;1-17-14-21(32(35,36)37)27(30(42)39(17)2)19-12-10-18(11-13-19)15-24(31(43)44)38-29(41)26-16-20-6-3-4-9-25(20)40(26)28-22(33)7-5-8-23(28)34;2*1-14-12-19(27(28,29)30)22(25(35)33(14)3)17-10-8-16(9-11-17)13-21(26(36)37)32-24(34)23-15(2)18-6-4-5-7-20(18)31-23/h1-7,10-16,27,40-42H,8-9,17H2,(H,38,45)(H,47,48);3-14,16,24H,15H2,1-2H3,(H,38,41)(H,43,44);2*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37)
• InChIKey: ILIVNPIKGOTOME-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 484.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.96
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The IUPAC name of 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) (CID 163649860) is 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid).

What is the SMILES notation for 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The canonical SMILES for 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)cc2)C(=O)O)[nH]c2ccccc12.Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)c3cc4ccccc4n3-c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1C.O=C(CCc1cccc(O)c1)c1cc(Cl)c(C(=O)CC(NC(=O)c2cc3ccccc3n2C(=O)c2cc(O)cc(O)c2)C(=O)O)c(Cl)c1.

What is the InChIKey of 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

The InChIKey is ILIVNPIKGOTOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2N2O9.C32H24Cl2F3N3O4.2C27H24F3N3O4/c36-25-13-20(30(43)9-8-18-4-3-6-22(40)10-18)14-26(37)32(25)31(44)17-27(35(47)48)38-33(45)29-15-19-5-1-2-7-28(19)39(29)34(46)21-11-23(41)16-24(42)12-21;1-17-14-21(32(35,36)37)27(30(42)39(17)2)19-12-10-18(11-13-19)15-24(31(43)44)38-29(41)26-16-20-6-3-4-9-25(20)40(26)28-22(33)7-5-8-23(28)34;2*1-14-12-19(27(28,29)30)22(25(35)33(14)3)17-10-8-16(9-11-17)13-21(26(36)37)32-24(34)23-15(2)18-6-4-5-7-20(18)31-23/h1-7,10-16,27,40-42H,8-9,17H2,(H,38,45)(H,47,48);3-14,16,24H,15H2,1-2H3,(H,38,41)(H,43,44);2*4-12,21,31H,13H2,1-3H3,(H,32,34)(H,36,37).

What are the key properties of 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid)?

4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 2354.96 g/mol, XLogP of 22.27, 30 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,6-dichloro-4-[3-(3-hydroxyphenyl)propanoyl]phenyl]-2-[[1-(3,5-dihydroxybenzoyl)indole-2-carbonyl]amino]-4-oxobutanoic acid;2-[[1-(2,6-dichlorophenyl)indole-2-carbonyl]amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid;bis(3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163649860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).