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

C144H143BrClF6N14NaO12 — CID 157105574

IUPACsodium;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
SMILESC.C#CC1CC1.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Br.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.[Na+].[OH-]
InChIInChI=1S/C31H36FN3O3.2C25H27FN4O.C21H16FNO2.C20H14FNO2.C16H11BrFNO2.C5H6.CH4.ClH.Na.H2O/c1-5-6-7-24(34-30(37)38-31(2,3)4)19-33-29(36)28-26(16-10-20-8-9-20)25-17-13-22(18-27(25)35-28)21-11-14-23(32)15-12-21;2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;1-25-21(24)20-18(10-4-13-2-3-13)17-11-7-15(12-19(17)23-20)14-5-8-16(22)9-6-14;21-15-7-4-13(5-8-15)14-6-10-16-17(9-3-12-1-2-12)19(20(23)24)22-18(16)11-14;1-21-16(20)15-14(17)12-7-4-10(8-13(12)19-15)9-2-5-11(18)6-3-9;1-2-5-3-4-5;;;;/h11-15,17-18,20,24,35H,5-9,19H2,1-4H3,(H,33,36)(H,34,37);2*6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);5-9,11-13,23H,2-3H2,1H3;4-8,10-12,22H,1-2H2,(H,23,24);2-8,19H,1H3;1,5H,3-4H2;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t24-;2*20-;;;;;;;;/m000......../s1
InChIKeyNVTXPDIDYYKWOJ-QJGFZUNTSA-M
MW2514.15 g/mol
LogP26.01
Rot. Bonds28

About 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

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 (PubChem CID 157105574) has the molecular formula C144H143BrClF6N14NaO12 and a molecular weight of 2514.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID157105574
Molecular FormulaC144H143BrClF6N14NaO12
Molecular Weight2514.15 g/mol
Exact Mass2510.97
IUPAC Namesodium;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
SMILESC.C#CC1CC1.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Br.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.[Na+].[OH-]
InChIInChI=1S/C31H36FN3O3.2C25H27FN4O.C21H16FNO2.C20H14FNO2.C16H11BrFNO2.C5H6.CH4.ClH.Na.H2O/c1-5-6-7-24(34-30(37)38-31(2,3)4)19-33-29(36)28-26(16-10-20-8-9-20)25-17-13-22(18-27(25)35-28)21-11-14-23(32)15-12-21;2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;1-25-21(24)20-18(10-4-13-2-3-13)17-11-7-15(12-19(17)23-20)14-5-8-16(22)9-6-14;21-15-7-4-13(5-8-15)14-6-10-16-17(9-3-12-1-2-12)19(20(23)24)22-18(16)11-14;1-21-16(20)15-14(17)12-7-4-10(8-13(12)19-15)9-2-5-11(18)6-3-9;1-2-5-3-4-5;;;;/h11-15,17-18,20,24,35H,5-9,19H2,1-4H3,(H,33,36)(H,34,37);2*6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);5-9,11-13,23H,2-3H2,1H3;4-8,10-12,22H,1-2H2,(H,23,24);2-8,19H,1H3;1,5H,3-4H2;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t24-;2*20-;;;;;;;;/m000......../s1
InChIKeyNVTXPDIDYYKWOJ-QJGFZUNTSA-M
XLogP26.01
TPSA444.35 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.15
LogP ≤ 526.01
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

lithium;(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;(2R)-N-[(1S)-1-cyano-2-[(1S)-2-oxocyclohexyl]ethyl]-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanamide;ethyl 4-(trifluoromethyl)-1H-indole-2-carboxylate;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[(2R)-2-(cyclopropylmethyl)-4-oxo-4-[4-(trifluoromethyl)-1H-indol-2-yl]butanoyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;4-(trifluoromethyl)-1H-indole-2-carboxylic acid;hydroxide;hydrate;hydrochloride
CID 163737154
CID 157081339
CID 157081339
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
bis(N-[[(2S,4S)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-6-(2-cyclopropylethyl)-1H-indole-2-carboxamide);tert-butyl N-[[(3S,5S)-1-benzyl-5-[[[6-(2-cyclopropylethynyl)-1H-indole-2-carbonyl]amino]methyl]pyrrolidin-3-yl]methyl]carbamate;6-(2-cyclopropylethynyl)-1H-indole-2-carboxylic acid
CID 157717155
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
azane;tert-butyl N-[(3S)-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-3-methylbutyl]carbamate;[(3S)-3-chloro-4-[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]butyl]azanium;N-[(2S)-2,4-dichlorobutyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;(2S)-2-methylpentan-1-amine;chloride
CID 157840341
N-[[(1S,3R)-3-aminocyclopentyl]methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(2S,4S)-4-[[(2R)-2-amino-3-methylbutanoyl]amino]pyrrolidin-2-yl]methyl]-6-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[(1R,3S)-3-(aminomethyl)cyclopentyl]carbamate;tert-butyl N-[(2R)-1-[[(1R,3S)-3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclopentyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(1R,3S)-3-[[[6-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]methyl]cyclopentyl]carbamate;6-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methanol;hydrochloride
CID 157997601
N-[[(4R)-4-(aminomethyl)pyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;tert-butyl N-[[(1R,3S)-3-(aminomethyl)cyclopentyl]methyl]carbamate;N-[[(3R)-3-ethylcyclopentyl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;N-[[(4S)-4-ethylpyrrolidin-2-yl]methyl]-3-(4-fluorophenyl)-1H-indole-2-carboxamide;3-(4-fluorophenyl)-1H-indole-2-carboxylic acid;methane;molecular hydrogen;hydrochloride
CID 158003691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C#CC1CC1.CCCC[C@@H](CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1Br.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.NCCC[C@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1C#CC1CC1.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is NVTXPDIDYYKWOJ-QJGFZUNTSA-M. The full InChI is InChI=1S/C31H36FN3O3.2C25H27FN4O.C21H16FNO2.C20H14FNO2.C16H11BrFNO2.C5H6.CH4.ClH.Na.H2O/c1-5-6-7-24(34-30(37)38-31(2,3)4)19-33-29(36)28-26(16-10-20-8-9-20)25-17-13-22(18-27(25)35-28)21-11-14-23(32)15-12-21;2*26-19-9-6-17(7-10-19)18-8-12-21-22(11-5-16-3-4-16)24(30-23(21)14-18)25(31)29-15-20(28)2-1-13-27;1-25-21(24)20-18(10-4-13-2-3-13)17-11-7-15(12-19(17)23-20)14-5-8-16(22)9-6-14;21-15-7-4-13(5-8-15)14-6-10-16-17(9-3-12-1-2-12)19(20(23)24)22-18(16)11-14;1-21-16(20)15-14(17)12-7-4-10(8-13(12)19-15)9-2-5-11(18)6-3-9;1-2-5-3-4-5;;;;/h11-15,17-18,20,24,35H,5-9,19H2,1-4H3,(H,33,36)(H,34,37);2*6-10,12,14,16,20,30H,1-4,13,15,27-28H2,(H,29,31);5-9,11-13,23H,2-3H2,1H3;4-8,10-12,22H,1-2H2,(H,23,24);2-8,19H,1H3;1,5H,3-4H2;1H4;1H;;1H2/q;;;;;;;;;+1;/p-1/t24-;2*20-;;;;;;;;/m000......../s1.
What are the key properties of 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?
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 has a molecular weight of 2514.15 g/mol, XLogP of 26.01, 28 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157105574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).