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

C172H182BBrClF6N14NaO18 — CID 159275056

IUPACsodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride
SMILESC.CC1(C)OB(Cc2ccccc2)OC1(C)C.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)c1c(Br)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.COC(=O)c1c(Cc2ccccc2)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C33H38FN3O3.C28H26FNO4.2C27H29FN4O.C22H16FNO2.C21H19BrFNO4.C13H19BO2.CH4.ClH.Na.H2O/c1-5-6-12-26(36-32(39)40-33(2,3)4)21-35-31(38)30-28(19-22-10-8-7-9-11-22)27-18-15-24(20-29(27)37-30)23-13-16-25(34)17-14-23;1-28(2,3)34-27(32)30-24-17-20(19-10-13-21(29)14-11-19)12-15-22(24)23(25(30)26(31)33-4)16-18-8-6-5-7-9-18;2*28-21-11-8-19(9-12-21)20-10-13-23-24(15-18-5-2-1-3-6-18)26(32-25(23)16-20)27(33)31-17-22(30)7-4-14-29;23-17-9-6-15(7-10-17)16-8-11-18-19(12-14-4-2-1-3-5-14)21(22(25)26)24-20(18)13-16;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;1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11;;;;/h7-11,13-18,20,26,37H,5-6,12,19,21H2,1-4H3,(H,35,38)(H,36,39);5-15,17H,16H2,1-4H3;2*1-3,5-6,8-13,16,22,32H,4,7,14-15,17,29-30H2,(H,31,33);1-11,13,24H,12H2,(H,25,26);5-11H,1-4H3;5-9H,10H2,1-4H3;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t26-;;2*22-;;;;;;;/m0.00......./s1
InChIKeyRSHYAFGTEAYKCX-NWKFBTEVSA-M
MW2996.57 g/mol
LogP34.50
Rot. Bonds40

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

sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride (PubChem CID 159275056) has the molecular formula C172H182BBrClF6N14NaO18 and a molecular weight of 2996.57 g/mol. Its IUPAC name is sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride
PubChem CID159275056
Molecular FormulaC172H182BBrClF6N14NaO18
Molecular Weight2996.57 g/mol
Exact Mass2993.25
IUPAC Namesodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride
SMILESC.CC1(C)OB(Cc2ccccc2)OC1(C)C.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)c1c(Br)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.COC(=O)c1c(Cc2ccccc2)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.[Na+].[OH-]
InChIInChI=1S/C33H38FN3O3.C28H26FNO4.2C27H29FN4O.C22H16FNO2.C21H19BrFNO4.C13H19BO2.CH4.ClH.Na.H2O/c1-5-6-12-26(36-32(39)40-33(2,3)4)21-35-31(38)30-28(19-22-10-8-7-9-11-22)27-18-15-24(20-29(27)37-30)23-13-16-25(34)17-14-23;1-28(2,3)34-27(32)30-24-17-20(19-10-13-21(29)14-11-19)12-15-22(24)23(25(30)26(31)33-4)16-18-8-6-5-7-9-18;2*28-21-11-8-19(9-12-21)20-10-13-23-24(15-18-5-2-1-3-6-18)26(32-25(23)16-20)27(33)31-17-22(30)7-4-14-29;23-17-9-6-15(7-10-17)16-8-11-18-19(12-14-4-2-1-3-5-14)21(22(25)26)24-20(18)13-16;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;1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11;;;;/h7-11,13-18,20,26,37H,5-6,12,19,21H2,1-4H3,(H,35,38)(H,36,39);5-15,17H,16H2,1-4H3;2*1-3,5-6,8-13,16,22,32H,4,7,14-15,17,29-30H2,(H,31,33);1-11,13,24H,12H2,(H,25,26);5-11H,1-4H3;5-9H,10H2,1-4H3;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t26-;;2*22-;;;;;;;/m0.00......./s1
InChIKeyRSHYAFGTEAYKCX-NWKFBTEVSA-M
XLogP34.50
TPSA493.69 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002996.57
LogP ≤ 534.50
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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Related Compounds

N-(3-aminocyclohexyl)-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;tert-butyl N-[3-(ethylamino)cyclohexyl]carbamate;tert-butyl N-[3-[1H-indole-2-carbonyl(2,2,2-trifluoroethyl)amino]cyclohexyl]carbamate;tert-butyl N-(3-oxocyclohexyl)carbamate;ethanamine;3-fluorobenzaldehyde;N-[(1S,3R)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;N-[(1S,3S)-3-[(3-fluorophenyl)methylamino]cyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide;1H-indole-2-carboxylic acid
CID 159736746
CID 157081339
CID 157081339
sodium;tert-butyl N-[(2S)-1-[[3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(3-(2-cyclopropylethynyl)-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;ethynylcyclopropane;methane;methyl 3-bromo-6-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 3-(2-cyclopropylethynyl)-6-(4-fluorophenyl)-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 157105574
CID 157149630
CID 157149630
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
sodium;tert-butyl N-[(2S)-1-[(3,5-diphenyl-1H-indole-2-carbonyl)amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-diphenyl-1H-indole-2-carboxamide);3,5-diphenyl-1H-indole-2-carboxylic acid;methane;methyl 3,5-dibromo-1H-indole-2-carboxylate;methyl 3,5-diphenyl-1H-indole-2-carboxylate;hydroxide;hydrochloride
CID 157318909
CID 157397111
CID 157397111
sodium;tert-butyl N-[(2R)-1-[[6-(4-cyanophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;(4-cyanophenyl)boronic acid;bis(6-(4-cyanophenyl)-N-[(2R)-2,5-diaminopentyl]-1H-indole-2-carboxamide);6-(4-cyanophenyl)-1H-indole-2-carboxylic acid;methane;methanol;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(4-cyanophenyl)-1H-indole-2-carboxylate;palladium;tetrakis(triphenylphosphane);hydroxide;hydrochloride
CID 157576705
sodium;6-bromo-1H-indole-2-carboxylic acid;tert-butyl N-[(6S)-7-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2,6-dimethylheptan-3-yl]carbamate;N-[(2S)-2,5-diamino-6-methylheptyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;methanol;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-(4-fluorophenyl)-1H-indole-2-carboxylate;palladium;thionyl dichloride;tetrakis(triphenylphosphane);hydroxide;hydrochloride
CID 157586862
4-bromo-1H-indole-2-carboxylic acid;tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2-methylpropyl)indole-1-carboxylate;tert-butyl 2-ethyl-4-(2-methylprop-1-enyl)indole-1-carboxylate;tert-butyl 2-(hydroxymethyl)-4-(2-methylprop-1-enyl)indole-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(2-methylprop-1-enyl)indole-1,2-dicarboxylate;tert-butyl 4-(2-methylprop-1-enyl)-2-[(3-nitro-2-oxo-1-pyridinyl)methyl]indole-1-carboxylate;methanol;methyl 4-bromo-1H-indole-2-carboxylate;methyl 4-(2-methylprop-1-enyl)-1H-indole-2-carboxylate;3-nitro-1H-pyridin-2-one;4,4,5,5-tetramethyl-2-(2-methylprop-1-enyl)-1,3,2-dioxaborolane
CID 157655590
sodium;5-bromo-1H-indole-2-carboxylic acid;tert-butyl N-[(6S)-7-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-2,6-dimethylheptan-3-yl]carbamate;5-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;methanol;methyl 5-bromo-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-1H-indole-2-carboxylate;palladium;thionyl dichloride;tetrakis(triphenylphosphane);hydroxide;hydrochloride
CID 157756640
CID 157855516
CID 157855516

Frequently Asked Questions

What is the IUPAC name of sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride?
The IUPAC name of sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride (CID 159275056) is sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride.
What is the SMILES notation for sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride?
The canonical SMILES for sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride is C.CC1(C)OB(Cc2ccccc2)OC1(C)C.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1)NC(=O)OC(C)(C)C.COC(=O)c1c(Br)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.COC(=O)c1c(Cc2ccccc2)c2ccc(-c3ccc(F)cc3)cc2n1C(=O)OC(C)(C)C.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Cc1ccccc1.[Na+].[OH-].
What is the InChIKey of sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride?
The InChIKey is RSHYAFGTEAYKCX-NWKFBTEVSA-M. The full InChI is InChI=1S/C33H38FN3O3.C28H26FNO4.2C27H29FN4O.C22H16FNO2.C21H19BrFNO4.C13H19BO2.CH4.ClH.Na.H2O/c1-5-6-12-26(36-32(39)40-33(2,3)4)21-35-31(38)30-28(19-22-10-8-7-9-11-22)27-18-15-24(20-29(27)37-30)23-13-16-25(34)17-14-23;1-28(2,3)34-27(32)30-24-17-20(19-10-13-21(29)14-11-19)12-15-22(24)23(25(30)26(31)33-4)16-18-8-6-5-7-9-18;2*28-21-11-8-19(9-12-21)20-10-13-23-24(15-18-5-2-1-3-6-18)26(32-25(23)16-20)27(33)31-17-22(30)7-4-14-29;23-17-9-6-15(7-10-17)16-8-11-18-19(12-14-4-2-1-3-5-14)21(22(25)26)24-20(18)13-16;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;1-12(2)13(3,4)16-14(15-12)10-11-8-6-5-7-9-11;;;;/h7-11,13-18,20,26,37H,5-6,12,19,21H2,1-4H3,(H,35,38)(H,36,39);5-15,17H,16H2,1-4H3;2*1-3,5-6,8-13,16,22,32H,4,7,14-15,17,29-30H2,(H,31,33);1-11,13,24H,12H2,(H,25,26);5-11H,1-4H3;5-9H,10H2,1-4H3;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t26-;;2*22-;;;;;;;/m0.00......./s1.
What are the key properties of sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride?
sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride has a molecular weight of 2996.57 g/mol, XLogP of 34.50, 40 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;bis(3-benzyl-N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide);3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;2-benzyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[(2S)-1-[[3-benzyl-6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;1-O-tert-butyl 2-O-methyl 3-benzyl-6-(4-fluorophenyl)indole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 3-bromo-6-(4-fluorophenyl)indole-1,2-dicarboxylate;methane;hydroxide;hydrochloride is sourced from PubChem (CID 159275056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).