deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride

C106H113ClFN7O19 — CID 159326210

IUPACdeuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.COC(=O)Cc1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cc1cc([N+](=O)[O-])c(/C=C/N2CCCC2)cc1OCc1ccccc1.Cc1cc([N+](=O)[O-])c(C)cc1O.Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccccc1.Cc1cc2[nH]ccc2cc1OCc1ccccc1.Cc1ccc(C)c(O)c1.Cl.O.[2H]CF
InChIInChI=1S/C20H22N2O3.C19H17NO4.C19H19NO3.C16H15NO.C15H15NO3.C8H9NO3.C8H10O.CH3F.ClH.H2O/c1-16-13-19(22(23)24)18(9-12-21-10-5-6-11-21)14-20(16)25-15-17-7-3-2-4-8-17;1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14;1-12-9-15-14(7-8-17-15)10-16(12)18-11-13-5-3-2-4-6-13;1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13;1-5-4-8(10)6(2)3-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-2;;/h2-4,7-9,12-14H,5-6,10-11,15H2,1H3;3-10,20H,11H2,1-2H3;3-8,10-11,20H,9,12H2,1-2H3;2-10,17H,11H2,1H3;3-9H,10H2,1-2H3;3-4,10H,1-2H3;3-5,9H,1-2H3;1H3;1H;1H2/b12-9+;;;;;;;;;/i;;;;;;;1D;;
InChIKeyZEELNTUVIIGFNW-KBRBAAAFSA-N
MW1844.56 g/mol
LogP23.69
Rot. Bonds24

About deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride

deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride (PubChem CID 159326210) has the molecular formula C106H113ClFN7O19 and a molecular weight of 1844.56 g/mol. Its IUPAC name is deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride.

Molecular Properties

Compound Namedeuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride
PubChem CID159326210
Molecular FormulaC106H113ClFN7O19
Molecular Weight1844.56 g/mol
Exact Mass1842.78
IUPAC Namedeuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride
SMILESCOC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.COC(=O)Cc1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cc1cc([N+](=O)[O-])c(/C=C/N2CCCC2)cc1OCc1ccccc1.Cc1cc([N+](=O)[O-])c(C)cc1O.Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccccc1.Cc1cc2[nH]ccc2cc1OCc1ccccc1.Cc1ccc(C)c(O)c1.Cl.O.[2H]CF
InChIInChI=1S/C20H22N2O3.C19H17NO4.C19H19NO3.C16H15NO.C15H15NO3.C8H9NO3.C8H10O.CH3F.ClH.H2O/c1-16-13-19(22(23)24)18(9-12-21-10-5-6-11-21)14-20(16)25-15-17-7-3-2-4-8-17;1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14;1-12-9-15-14(7-8-17-15)10-16(12)18-11-13-5-3-2-4-6-13;1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13;1-5-4-8(10)6(2)3-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-2;;/h2-4,7-9,12-14H,5-6,10-11,15H2,1H3;3-10,20H,11H2,1-2H3;3-8,10-11,20H,9,12H2,1-2H3;2-10,17H,11H2,1H3;3-9H,10H2,1-2H3;3-4,10H,1-2H3;3-5,9H,1-2H3;1H3;1H;1H2/b12-9+;;;;;;;;;/i;;;;;;;1D;;
InChIKeyZEELNTUVIIGFNW-KBRBAAAFSA-N
XLogP23.69
TPSA367.81 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001844.56
LogP ≤ 523.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride with MolForge

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Related Compounds

ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 157067403
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;1-[5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indol-2-yl]ethanone;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 158452837
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;methane;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 158571350
ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 160825176
1,3-dimethyl-6-(trifluoromethyl)indol-5-ol;ethyl 5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylate;ethyl 2-methyl-3-oxobutanoate;5-methoxy-1,3-dimethyl-6-(trifluoromethyl)indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole;5-methoxy-3-methyl-6-(trifluoromethyl)-1H-indole-2-carboxylic acid;1-methoxy-4-nitro-2-(trifluoromethyl)benzene;4-methoxy-3-(trifluoromethyl)aniline
CID 161590674
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole
CID 157102530
(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;1-ethyl-5-nitro-3-phenylindole;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;3-(4-methoxyphenyl)-5-nitro-1H-indole
CID 157419899
2-(1-benzyl-5-butoxyindol-3-yl)-2-oxoacetamide;2-(1-benzyl-5-butoxyindol-3-yl)-2-oxoacetyl chloride;1-benzylindol-5-ol;1-benzyl-5-methoxyindole;4-(1-benzyl-3-oxamoylindol-5-yl)oxybutanoic acid;ethane;5-methoxy-1H-indole
CID 157503947
tert-butyl 4-[(3-formyl-5-hydroxyindol-1-yl)methyl]benzoate;tert-butyl 4-[(3-formyl-5-methylindol-1-yl)methyl]benzoate;tert-butyl 4-[[3-formyl-5-(2-morpholin-4-ylethoxy)indol-1-yl]methyl]benzoate;tert-butyl 4-[[5-(2-morpholin-4-ylethoxy)-3-[(E)-2-nitroethenyl]indol-1-yl]methyl]benzoate;5-methyl-1H-indole-3-carbaldehyde
CID 157578006
1-(1,5-dimethylindol-3-yl)ethanone;1-(5-ethoxy-1-methylindol-3-yl)ethanone;1-(5-hydroxy-1-methylindol-3-yl)ethanone;5-methyl-1H-indole;1-(5-methyl-1H-indol-3-yl)ethanone
CID 157709982
3-(bromomethyl)-5-(hydroxymethyl)benzaldehyde;2-[5-[[3-formyl-5-(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetic acid;2-(5-hydroxy-1H-indol-3-yl)acetic acid;methyl 2-[5-[[3-formyl-5-(hydroxymethyl)phenyl]methoxy]-1H-indol-3-yl]acetate;methyl 2-(5-hydroxy-1H-indol-3-yl)acetate
CID 157803701
sodium;methane;3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzoate;3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzoic acid
CID 157951783

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride?
The IUPAC name of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride (CID 159326210) is deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride.
What is the SMILES notation for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride?
The canonical SMILES for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride is COC(=O)C(=O)c1c[nH]c2cc(C)c(OCc3ccccc3)cc12.COC(=O)Cc1c[nH]c2cc(C)c(OCc3ccccc3)cc12.Cc1cc([N+](=O)[O-])c(/C=C/N2CCCC2)cc1OCc1ccccc1.Cc1cc([N+](=O)[O-])c(C)cc1O.Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccccc1.Cc1cc2[nH]ccc2cc1OCc1ccccc1.Cc1ccc(C)c(O)c1.Cl.O.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride?
The InChIKey is ZEELNTUVIIGFNW-KBRBAAAFSA-N. The full InChI is InChI=1S/C20H22N2O3.C19H17NO4.C19H19NO3.C16H15NO.C15H15NO3.C8H9NO3.C8H10O.CH3F.ClH.H2O/c1-16-13-19(22(23)24)18(9-12-21-10-5-6-11-21)14-20(16)25-15-17-7-3-2-4-8-17;1-12-8-16-14(15(10-20-16)18(21)19(22)23-2)9-17(12)24-11-13-6-4-3-5-7-13;1-13-8-17-16(15(11-20-17)9-19(21)22-2)10-18(13)23-12-14-6-4-3-5-7-14;1-12-9-15-14(7-8-17-15)10-16(12)18-11-13-5-3-2-4-6-13;1-11-9-15(12(2)8-14(11)16(17)18)19-10-13-6-4-3-5-7-13;1-5-4-8(10)6(2)3-7(5)9(11)12;1-6-3-4-7(2)8(9)5-6;1-2;;/h2-4,7-9,12-14H,5-6,10-11,15H2,1H3;3-10,20H,11H2,1-2H3;3-8,10-11,20H,9,12H2,1-2H3;2-10,17H,11H2,1H3;3-9H,10H2,1-2H3;3-4,10H,1-2H3;3-5,9H,1-2H3;1H3;1H;1H2/b12-9+;;;;;;;;;/i;;;;;;;1D;;.
What are the key properties of deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride?
deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride has a molecular weight of 1844.56 g/mol, XLogP of 23.69, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;2,5-dimethyl-4-nitrophenol;1,4-dimethyl-2-nitro-5-phenylmethoxybenzene;2,5-dimethylphenol;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate;methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)-2-oxoacetate;1-[(E)-2-(4-methyl-2-nitro-5-phenylmethoxyphenyl)ethenyl]pyrrolidine;6-methyl-5-phenylmethoxy-1H-indole;hydrate;hydrochloride is sourced from PubChem (CID 159326210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).