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

C54H45F9ILiN2O6 — CID 162105505

IUPAClithium;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
SMILESCC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1cccc(C(F)(F)F)c1.CI.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.O.[Li+].[OH-]
InChIInChI=1S/C18H14F3NO.C18H13F3O.C17H12F3NO2.CH3I.Li.2H2O/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21;1-11(22)12-5-7-17-14(9-12)6-8-16(17)13-3-2-4-15(10-13)18(19,20)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-2;;;/h3-10H,1-2H3;2-5,7-10H,6H2,1H3;2-9H,1H3,(H,22,23);1H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyPEXALGIFROOWAB-UHFFFAOYSA-M
MW1122.79 g/mol
LogP11.58
Rot. Bonds6

About 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

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 (PubChem CID 162105505) has the molecular formula C54H45F9ILiN2O6 and a molecular weight of 1122.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID162105505
Molecular FormulaC54H45F9ILiN2O6
Molecular Weight1122.79 g/mol
Exact Mass1122.23
IUPAC Namelithium;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
SMILESCC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1cccc(C(F)(F)F)c1.CI.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.O.[Li+].[OH-]
InChIInChI=1S/C18H14F3NO.C18H13F3O.C17H12F3NO2.CH3I.Li.2H2O/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21;1-11(22)12-5-7-17-14(9-12)6-8-16(17)13-3-2-4-15(10-13)18(19,20)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-2;;;/h3-10H,1-2H3;2-5,7-10H,6H2,1H3;2-9H,1H3,(H,22,23);1H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyPEXALGIFROOWAB-UHFFFAOYSA-M
XLogP11.58
TPSA142.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.79
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
4-[7,7,10,10-Tetramethyl-1-(pyridin-4-ylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10097116
4-[7,7,10,10-Tetramethyl-1-(pyridin-3-ylmethyl)-8,9-dihydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10368239
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-(1-Methylindol-6-yl)indol-1-yl]methyl]benzoic acid
CID 90682167
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc2c(-c3cccc(C(F)(F)F)c3)cn(C)c2c1.CC(=O)c1ccc2c(c1)CC=C2c1cccc(C(F)(F)F)c1.CI.Cn1cc(-c2cccc(C(F)(F)F)c2)c2ccc(C(=O)O)cc21.O.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is PEXALGIFROOWAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F3NO.C18H13F3O.C17H12F3NO2.CH3I.Li.2H2O/c1-11(23)12-6-7-15-16(10-22(2)17(15)9-12)13-4-3-5-14(8-13)18(19,20)21;1-11(22)12-5-7-17-14(9-12)6-8-16(17)13-3-2-4-15(10-13)18(19,20)21;1-21-9-14(10-3-2-4-12(7-10)17(18,19)20)13-6-5-11(16(22)23)8-15(13)21;1-2;;;/h3-10H,1-2H3;2-5,7-10H,6H2,1H3;2-9H,1H3,(H,22,23);1H3;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of 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?
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 has a molecular weight of 1122.79 g/mol, XLogP of 11.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162105505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).