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

C55H50F6ILiN5O5+ — CID 157209962

IUPAClithium;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
SMILESCC(=O)c1ccc2c(c1)C=[C+]N2.CC(=O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.CN[C@@H]1CCCC[C@H]1NC.Fc1ccc(I)cc1F.O=C(O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.[Li+].[OH-]
InChIInChI=1S/C16H11F2NO.C15H9F2NO2.C10H7NO.C8H18N2.C6H3F2I.Li.H2O/c1-10(20)11-2-5-16-12(8-11)6-7-19(16)13-3-4-14(17)15(18)9-13;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18;1-7(12)8-2-3-10-9(6-8)4-5-11-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-4(9)3-6(5)8;;/h2-9H,1H3;1-8H,(H,19,20);2-4,6H,1H3;7-10H,3-6H2,1-2H3;1-3H;;1H2/q;;;;;+1;/t;;;7-,8-;;;/m...1.../s1
InChIKeyARTWXNOYIDGQHO-HKFCYTGZSA-N
MW1108.87 g/mol
LogP9.94
Rot. Bonds7

About 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

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 (PubChem CID 157209962) has the molecular formula C55H50F6ILiN5O5+ and a molecular weight of 1108.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID157209962
Molecular FormulaC55H50F6ILiN5O5+
Molecular Weight1108.87 g/mol
Exact Mass1108.29
IUPAC Namelithium;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
SMILESCC(=O)c1ccc2c(c1)C=[C+]N2.CC(=O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.CN[C@@H]1CCCC[C@H]1NC.Fc1ccc(I)cc1F.O=C(O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.[Li+].[OH-]
InChIInChI=1S/C16H11F2NO.C15H9F2NO2.C10H7NO.C8H18N2.C6H3F2I.Li.H2O/c1-10(20)11-2-5-16-12(8-11)6-7-19(16)13-3-4-14(17)15(18)9-13;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18;1-7(12)8-2-3-10-9(6-8)4-5-11-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-4(9)3-6(5)8;;/h2-9H,1H3;1-8H,(H,19,20);2-4,6H,1H3;7-10H,3-6H2,1-2H3;1-3H;;1H2/q;;;;;+1;/t;;;7-,8-;;;/m...1.../s1
InChIKeyARTWXNOYIDGQHO-HKFCYTGZSA-N
XLogP9.94
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.87
LogP ≤ 59.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylic acid
CID 44453259
3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
CID 11556112
3-(5-fluoro-1H-indol-3-yl)-1H-indole-5-carboxylic acid
CID 15949027
3-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936432
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936441
3-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936459
3-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936500
3-[1-(4-(5-Carboxyindol-3-yl)butyl)-4-piperidyl]-5-fluoroindole
CID 21469386
3-[4-[4-(5-fluoro-1H-indol-2-yl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 22364724
3-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 54414510
2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid;3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 88438978
3-Iodo-1-methylindole-6-carboxylic acid;1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid;1-methyl-3-[4-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 157096675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc2c(c1)C=[C+]N2.CC(=O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.CN[C@@H]1CCCC[C@H]1NC.Fc1ccc(I)cc1F.O=C(O)c1ccc2c(ccn2-c2ccc(F)c(F)c2)c1.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is ARTWXNOYIDGQHO-HKFCYTGZSA-N. The full InChI is InChI=1S/C16H11F2NO.C15H9F2NO2.C10H7NO.C8H18N2.C6H3F2I.Li.H2O/c1-10(20)11-2-5-16-12(8-11)6-7-19(16)13-3-4-14(17)15(18)9-13;16-12-3-2-11(8-13(12)17)18-6-5-9-7-10(15(19)20)1-4-14(9)18;1-7(12)8-2-3-10-9(6-8)4-5-11-10;1-9-7-5-3-4-6-8(7)10-2;7-5-2-1-4(9)3-6(5)8;;/h2-9H,1H3;1-8H,(H,19,20);2-4,6H,1H3;7-10H,3-6H2,1-2H3;1-3H;;1H2/q;;;;;+1;/t;;;7-,8-;;;/m...1.../s1.
What are the key properties of 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?
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 has a molecular weight of 1108.87 g/mol, XLogP of 9.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157209962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).