(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol

C111H107N14O10+ — CID 158196212

IUPAC(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCc1ccc(C[N+]2=CC3C=C(c4cccc([C@H](O)CO)n4)C=CC3=N2)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)cnc32)cc1.Cc1ccc(Cn2cnc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ncc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1
InChIInChI=1S/C23H22N2O2.2C22H21N3O2.C22H22N3O2.C22H21N3O2/c1-16-5-7-17(8-6-16)14-25-12-11-19-13-18(9-10-22(19)25)20-3-2-4-21(24-20)23(27)15-26;1-15-5-7-16(8-6-15)13-25-10-9-17-11-18(12-23-22(17)25)19-3-2-4-20(24-19)21(27)14-26;1-15-5-7-16(8-6-15)13-25-21-10-9-17(11-18(21)12-23-25)19-3-2-4-20(24-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-13-18-11-17(9-10-20(18)24-25)19-3-2-4-21(23-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-14-23-20-11-17(9-10-21(20)25)18-3-2-4-19(24-18)22(27)13-26/h2-13,23,26-27H,14-15H2,1H3;2-12,21,26-27H,13-14H2,1H3;2-12,22,26-27H,13-14H2,1H3;2-11,13,18,22,26-27H,12,14H2,1H3;2-11,14,22,26-27H,12-13H2,1H3/q;;;+1;/t23-;21-;22-;18?,22-;22-/m11111/s1
InChIKeyWXLLASXQPOPTLI-RKTMSGMUSA-N
MW1797.16 g/mol
LogP17.17
Rot. Bonds25

About (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 158196212) has the molecular formula C111H107N14O10+ and a molecular weight of 1797.16 g/mol. Its IUPAC name is (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID158196212
Molecular FormulaC111H107N14O10+
Molecular Weight1797.16 g/mol
Exact Mass1795.83
IUPAC Name(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCc1ccc(C[N+]2=CC3C=C(c4cccc([C@H](O)CO)n4)C=CC3=N2)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)cnc32)cc1.Cc1ccc(Cn2cnc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ncc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1
InChIInChI=1S/C23H22N2O2.2C22H21N3O2.C22H22N3O2.C22H21N3O2/c1-16-5-7-17(8-6-16)14-25-12-11-19-13-18(9-10-22(19)25)20-3-2-4-21(24-20)23(27)15-26;1-15-5-7-16(8-6-15)13-25-10-9-17-11-18(12-23-22(17)25)19-3-2-4-20(24-19)21(27)14-26;1-15-5-7-16(8-6-15)13-25-21-10-9-17(11-18(21)12-23-25)19-3-2-4-20(24-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-13-18-11-17(9-10-20(18)24-25)19-3-2-4-21(23-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-14-23-20-11-17(9-10-21(20)25)18-3-2-4-19(24-18)22(27)13-26/h2-13,23,26-27H,14-15H2,1H3;2-12,21,26-27H,13-14H2,1H3;2-12,22,26-27H,13-14H2,1H3;2-11,13,18,22,26-27H,12,14H2,1H3;2-11,14,22,26-27H,12-13H2,1H3/q;;;+1;/t23-;21-;22-;18?,22-;22-/m11111/s1
InChIKeyWXLLASXQPOPTLI-RKTMSGMUSA-N
XLogP17.17
TPSA340.51 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001797.16
LogP ≤ 517.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol with MolForge

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Related Compounds

2-[Difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 158745312
(2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[3-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[2-(dimethylamino)-4-pyridinyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 158745313
2-[Difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2-[(3,4-difluorophenyl)-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 159487650
[3-[10-[4-(5,7-Diphenylpyrido[3,4-b]indol-9-yl)-3-fluorophenyl]anthracen-9-yl]phenyl]methanol;9-[4-(2-fluoro-10-phenanthren-9-ylanthracen-9-yl)-3-methylphenyl]-5,6-diphenylpyrido[2,3-b]indole;5-[3-methyl-4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-8-phenylpyrido[4,3-b]indole;5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole
CID 159541882
5-[3-[10-(3-Tert-butylphenyl)anthracen-9-yl]-5-pyridin-3-ylphenyl]-8-methylpyrido[3,2-b]indole;[3-[10-[4-(5,7-diphenylpyrido[3,4-b]indol-9-yl)-3-fluorophenyl]anthracen-9-yl]phenyl]methanol;9-[4-(2-fluoro-10-phenanthren-9-ylanthracen-9-yl)-3-methylphenyl]-5,6-diphenylpyrido[2,3-b]indole;5-[3-methyl-4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-8-phenylpyrido[4,3-b]indole;9-[3-methyl-5-(10-phenylanthracen-9-yl)phenyl]pyrido[3,4-b]indole;5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-phenyl-8-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole;8-(3-naphthalen-1-ylphenyl)-5-[3-(10-phenylanthracen-9-yl)phenyl]pyrido[4,3-b]indole;5-[4-(10-phenanthren-2-ylanthracen-9-yl)phenyl]-9-phenylpyrido[3,2-b]indole
CID 159934034
(2S,3S,4R,5R)-2-[difluoro-(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[1-(difluoromethyl)benzimidazol-5-yl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-[4-fluoro-3-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(3S,4R,5R)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol;(2R,3S,4R,5R)-2-[(R)-hydroxy-[3-(trifluoromethyl)phenyl]methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 160483089
1-[6-[2-(4-Fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]ethanol;2-[6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]propan-2-ol;3-isocyano-6-[2-[3-(trideuteriomethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-[3-(trideuteriomethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine;5-[2-[3-(trideuteriomethyl)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine;7-[2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,5-a]pyridine
CID 161649850
1-[2-[4-[6-[1-[[4-[4-[5-(1-Hydroxy-1-phenylethyl)pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-3-yl]methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-phenylethanol
CID 123910954
3-(2,7-Dimethylindazol-5-yl)-7-(1-ethylpiperidin-4-yl)-5-fluorocinnoline;[6-[5-fluoro-3-[1-(2-fluoroethyl)piperidin-4-yl]cinnolin-7-yl]-2-methylimidazo[1,2-b]pyridazin-8-yl]methanol;2-[4-[5-fluoro-7-[8-(hydroxymethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]cinnolin-3-yl]piperidin-1-yl]ethanol
CID 157401156
1-[(1-benzylpiperidin-4-yl)methyl]-4-propan-2-ylpiperazine;1-(1-benzylpyrrolidin-3-yl)-4-propan-2-ylpiperazine;N,N-diethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-amine;N,N-dimethyl-4-propan-2-yl-1,4-diazepane-1-carboxamide;ethane;2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;4-methyl-1-propan-2-ylimidazole;4-phenyl-1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-ol;1-propan-2-ylbenzotriazole;1-propan-2-ylimidazole;2-(4-propan-2-ylpiperazin-1-yl)ethanol;(1-propan-2-ylpiperidin-3-yl)methanol;1-(1-propan-2-ylpiperidin-4-yl)-4-propylpiperazine;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-ylpyrrolidin-3-ol;1-propan-2-yl-4-(2-pyrrolidin-1-ylethyl)piperazine;1-propan-2-yltetrazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole
CID 157497624
2,4-Ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(5-phenylpyridazin-3-yl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-(3-phenyl-5-pyridazin-3-ylbenzene-6-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-(3-pyrazin-2-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-(3-pyridazin-3-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-(3-pyrimidin-2-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-(3-pyrimidin-4-ylbenzene-2-id-1-yl)benzimidazol-2-yl]phenol;2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-(1,3,5-triazin-2-yl)benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 157568817
5-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-N,N-dimethylpyrimidin-2-amine;[5-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]-2-pyridinyl]methanol;4,12-dimethyl-8-[(E)-2-pyridin-4-ylprop-1-enyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;5-[(E)-2-[6-(methoxymethyl)-3-pyridinyl]prop-1-enyl]-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 157722959

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol (CID 158196212) is (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol is Cc1ccc(C[N+]2=CC3C=C(c4cccc([C@H](O)CO)n4)C=CC3=N2)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ccc3cc(-c4cccc([C@H](O)CO)n4)cnc32)cc1.Cc1ccc(Cn2cnc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.Cc1ccc(Cn2ncc3cc(-c4cccc([C@H](O)CO)n4)ccc32)cc1.
What is the InChIKey of (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is WXLLASXQPOPTLI-RKTMSGMUSA-N. The full InChI is InChI=1S/C23H22N2O2.2C22H21N3O2.C22H22N3O2.C22H21N3O2/c1-16-5-7-17(8-6-16)14-25-12-11-19-13-18(9-10-22(19)25)20-3-2-4-21(24-20)23(27)15-26;1-15-5-7-16(8-6-15)13-25-10-9-17-11-18(12-23-22(17)25)19-3-2-4-20(24-19)21(27)14-26;1-15-5-7-16(8-6-15)13-25-21-10-9-17(11-18(21)12-23-25)19-3-2-4-20(24-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-13-18-11-17(9-10-20(18)24-25)19-3-2-4-21(23-19)22(27)14-26;1-15-5-7-16(8-6-15)12-25-14-23-20-11-17(9-10-21(20)25)18-3-2-4-19(24-18)22(27)13-26/h2-13,23,26-27H,14-15H2,1H3;2-12,21,26-27H,13-14H2,1H3;2-12,22,26-27H,13-14H2,1H3;2-11,13,18,22,26-27H,12,14H2,1H3;2-11,14,22,26-27H,12-13H2,1H3/q;;;+1;/t23-;21-;22-;18?,22-;22-/m11111/s1.
What are the key properties of (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 1797.16 g/mol, XLogP of 17.17, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[2-[(4-methylphenyl)methyl]-3aH-indazol-2-ium-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indazol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]indol-5-yl]-2-pyridinyl]ethane-1,2-diol;(1S)-1-[6-[1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 158196212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).