sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride

C134H133BBrClF5N10NaO22 — CID 157195769

About sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride

sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride (PubChem CID 157195769) has the molecular formula C134H133BBrClF5N10NaO22 and a molecular weight of 2479.73 g/mol. Its IUPAC name is sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride
• PubChem CID: 157195769
• Molecular Formula: C134H133BBrClF5N10NaO22
• Molecular Weight: 2479.73 g/mol
• Exact Mass: 2476.84
• IUPAC Name: sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride
• SMILES: C.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1)NC(=O)OC(C)(C)C.COC(=O)c1c(-c2ccc(O)cc2)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.COC(=O)c1c(Br)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1.OB(O)c1ccc(O)cc1.[Na+].[OH-]
• InChI: InChI=1S/C32H36FN3O4.C27H24FNO5.C26H27FN4O2.C21H19BrFNO4.C21H14FNO3.C6H7BO3.CH4.ClH.Na.H2O/c1-5-6-7-24(35-31(39)40-32(2,3)4)19-34-30(38)29-28(21-10-15-25(37)16-11-21)26-17-12-22(18-27(26)36-29)20-8-13-23(33)14-9-20;1-27(2,3)34-26(32)29-22-15-18(16-5-10-19(28)11-6-16)9-14-21(22)23(24(29)25(31)33-4)17-7-12-20(30)13-8-17;27-19-8-3-16(4-9-19)18-7-12-22-23(14-18)31-25(24(22)17-5-10-21(32)11-6-17)26(33)30-15-20(29)2-1-13-28;1-21(2,3)28-20(26)24-16-11-13(12-5-8-14(23)9-6-12)7-10-15(16)17(22)18(24)19(25)27-4;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)23-20(21(25)26)19(17)13-3-8-16(24)9-4-13;8-6-3-1-5(2-4-6)7(9)10;;;;/h8-18,24,36-37H,5-7,19H2,1-4H3,(H,34,38)(H,35,39);5-15,30H,1-4H3;3-12,14,20,31-32H,1-2,13,15,28-29H2,(H,30,33);5-11H,1-4H3;1-11,23-24H,(H,25,26);1-4,8-10H;1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t24-;;20-;;;;;;;/m0.0......./s1
• InChIKey: NHRWLKDJTXMTBX-KPLZWFIJSA-M
• XLogP: 25.47
• TPSA: 519.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2479.73
LogP ≤ 5	25.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride?

The IUPAC name of sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride (CID 157195769) is sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride.

What is the SMILES notation for sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride?

The canonical SMILES for sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride is C.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1)NC(=O)OC(C)(C)C.COC(=O)c1c(-c2ccc(O)cc2)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.COC(=O)c1c(Br)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(O)cc1.OB(O)c1ccc(O)cc1.[Na+].[OH-].

What is the InChIKey of sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride?

The InChIKey is NHRWLKDJTXMTBX-KPLZWFIJSA-M. The full InChI is InChI=1S/C32H36FN3O4.C27H24FNO5.C26H27FN4O2.C21H19BrFNO4.C21H14FNO3.C6H7BO3.CH4.ClH.Na.H2O/c1-5-6-7-24(35-31(39)40-32(2,3)4)19-34-30(38)29-28(21-10-15-25(37)16-11-21)26-17-12-22(18-27(26)36-29)20-8-13-23(33)14-9-20;1-27(2,3)34-26(32)29-22-15-18(16-5-10-19(28)11-6-16)9-14-21(22)23(24(29)25(31)33-4)17-7-12-20(30)13-8-17;27-19-8-3-16(4-9-19)18-7-12-22-23(14-18)31-25(24(22)17-5-10-21(32)11-6-17)26(33)30-15-20(29)2-1-13-28;1-21(2,3)28-20(26)24-16-11-13(12-5-8-14(23)9-6-12)7-10-15(16)17(22)18(24)19(25)27-4;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)23-20(21(25)26)19(17)13-3-8-16(24)9-4-13;8-6-3-1-5(2-4-6)7(9)10;;;;/h8-18,24,36-37H,5-7,19H2,1-4H3,(H,34,38)(H,35,39);5-15,30H,1-4H3;3-12,14,20,31-32H,1-2,13,15,28-29H2,(H,30,33);5-11H,1-4H3;1-11,23-24H,(H,25,26);1-4,8-10H;1H4;1H;;1H2/q;;;;;;;;+1;/p-1/t24-;;20-;;;;;;;/m0.0......./s1.

What are the key properties of sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride?

sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride has a molecular weight of 2479.73 g/mol, XLogP of 25.47, 26 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-[(2S)-1-[[6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 6-(4-fluorophenyl)-3-(4-hydroxyphenyl)indole-1,2-dicarboxylate;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-indole-2-carboxylic acid;(4-hydroxyphenyl)boronic acid;methane;hydroxide;hydrochloride is sourced from PubChem (CID 157195769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).