lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide

C54H44FK2LiN6O9 — CID 157264608

IUPAClithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide
SMILESCC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(C)c2)c1.CC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(F)c2)c1.CO.Cc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C#N.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C18H14N2O.C17H11FN2O.C17H12N2O2.CH2O3.CH4O.2K.Li.H2O.H/c1-12-9-17(5-3-16(12)11-19)20-8-7-15-10-14(13(2)21)4-6-18(15)20;1-11(21)12-3-5-17-13(8-12)6-7-20(17)15-4-2-14(10-19)16(18)9-15;1-11-8-15(4-2-14(11)10-18)19-7-6-12-9-13(17(20)21)3-5-16(12)19;2-1-4-3;1-2;;;;;/h3-10H,1-2H3;2-9H,1H3;2-9H,1H3,(H,20,21);1,3H;2H,1H3;;;;1H2;/q;;;;;3*+1;;-1/p-2
InChIKeyNDNUUCFSZUVMJE-UHFFFAOYSA-L
MW1025.11 g/mol
LogP0.36
Rot. Bonds7

About lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide

lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide (PubChem CID 157264608) has the molecular formula C54H44FK2LiN6O9 and a molecular weight of 1025.11 g/mol. Its IUPAC name is lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide.

Molecular Properties

Compound Namelithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide
PubChem CID157264608
Molecular FormulaC54H44FK2LiN6O9
Molecular Weight1025.11 g/mol
Exact Mass1024.26
IUPAC Namelithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide
SMILESCC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(C)c2)c1.CC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(F)c2)c1.CO.Cc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C#N.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C18H14N2O.C17H11FN2O.C17H12N2O2.CH2O3.CH4O.2K.Li.H2O.H/c1-12-9-17(5-3-16(12)11-19)20-8-7-15-10-14(13(2)21)4-6-18(15)20;1-11(21)12-3-5-17-13(8-12)6-7-20(17)15-4-2-14(10-19)16(18)9-15;1-11-8-15(4-2-14(11)10-18)19-7-6-12-9-13(17(20)21)3-5-16(12)19;2-1-4-3;1-2;;;;;/h3-10H,1-2H3;2-9H,1H3;2-9H,1H3,(H,20,21);1,3H;2H,1H3;;;;1H2;/q;;;;;3*+1;;-1/p-2
InChIKeyNDNUUCFSZUVMJE-UHFFFAOYSA-L
XLogP0.36
TPSA257.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.11
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[[6-[1-[[4-(2-Fluorophenyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 129901093
4-[4-(6-Cyano-3-pyridinyl)carbazol-9-yl]-2-fluorobenzoic acid
CID 68633725
4-[[1-[[4-(4-Fluoro-2,3-dimethylphenyl)-1-pentan-3-ylindol-3-yl]methyl]-4-formyloxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 144335066
tert-butyl 2-isocyanoacetate;(E)-2-cyano-3-[4-methoxycarbonyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;methyl 3-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate;methyl 3-formyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylate
CID 161300632
4-[1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-(trifluoromethyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(4-fluorophenyl)-2-trimethylsilyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 161759282
lithium;iodomethane;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-[1-methyl-3-[3-(trifluoromethyl)phenyl]indol-6-yl]ethanone;1-[1-[3-(trifluoromethyl)phenyl]-3H-inden-5-yl]ethanone;hydroxide;hydrate
CID 162105505
3-[[3-(2-Aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoic acid;methyl 3-[[3-(2-aminoethyl)-5-naphthalen-2-ylindol-1-yl]methyl]benzoate;methyl 3-[(5-naphthalen-2-yl-3-propylindol-1-yl)methyl]benzoate
CID 90895845
Methane;bis(1,4,5,7-tetramethylindole);1,5,6,7-tetramethylindole-4-carbaldehyde;(1,4,7-trimethylindol-5-yl)methanol
CID 157054039
2-[2-ethyl-5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid;2-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]acetic acid;4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid;5-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]pentanoic acid;3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]propanoic acid;(E)-3-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]prop-2-enoic acid;2-[5-(hydroxymethyl)-1-methylindol-3-yl]acetic acid
CID 157090068
lithium;1,2-difluoro-4-iodobenzene;1-(3,4-difluorophenyl)indole-5-carboxylic acid;1-[1-(3,4-difluorophenyl)indol-5-yl]ethanone;1-(1,2-dihydroindol-2-ylium-5-yl)ethanone;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine;hydroxide
CID 157209962
1-[(2,4-difluorophenyl)methyl]indole-5-carboxylic acid;bis(1-[(2,4-difluorophenyl)methyl]-N-(2-phenylpropan-2-yl)indole-5-carboxamide);2-phenylpropan-2-amine
CID 157574717
4-[2-(1-cyano-2-methylpropan-2-yl)-1-[(2,6-difluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-[(2-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-[(3-fluorophenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[2-(1-cyano-2-methylpropan-2-yl)-1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 157715466

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide?
The IUPAC name of lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide (CID 157264608) is lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide.
What is the SMILES notation for lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide?
The canonical SMILES for lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide is CC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(C)c2)c1.CC(=O)c1ccc2c(ccn2-c2ccc(C#N)c(F)c2)c1.CO.Cc1cc(-n2ccc3cc(C(=O)O)ccc32)ccc1C#N.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide?
The InChIKey is NDNUUCFSZUVMJE-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N2O.C17H11FN2O.C17H12N2O2.CH2O3.CH4O.2K.Li.H2O.H/c1-12-9-17(5-3-16(12)11-19)20-8-7-15-10-14(13(2)21)4-6-18(15)20;1-11(21)12-3-5-17-13(8-12)6-7-20(17)15-4-2-14(10-19)16(18)9-15;1-11-8-15(4-2-14(11)10-18)19-7-6-12-9-13(17(20)21)3-5-16(12)19;2-1-4-3;1-2;;;;;/h3-10H,1-2H3;2-9H,1H3;2-9H,1H3,(H,20,21);1,3H;2H,1H3;;;;1H2;/q;;;;;3*+1;;-1/p-2.
What are the key properties of lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide?
lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide has a molecular weight of 1025.11 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;4-(5-acetylindol-1-yl)-2-fluorobenzonitrile;4-(5-acetylindol-1-yl)-2-methylbenzonitrile;1-(4-cyano-3-methylphenyl)indole-5-carboxylic acid;hydride;methanol;oxido formate;hydroxide is sourced from PubChem (CID 157264608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).