magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide

C124H158ClMgN8NaO21Si2 — CID 158606993

IUPACmagnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide
SMILESC1CCOC1.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.2C17H19NO2.C17H17NO2.C16H25NO4Si.C10H11NO3.C9H8N2O.C7H7.C4H8O.2C2H6O.ClH.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;3*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2*2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;5,11H,2-4H2,1H3;4,11H,1-3H2;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;;;1H2/q;;;;;;;-1;;;;;+2;+1;/p-2/b19-15-;;;13-10-;;;;;;;;;;;
InChIKeyHRSCIMSDASKLJO-BNYAJATMSA-L
MW2235.58 g/mol
LogP18.01
Rot. Bonds22

About magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide

magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide (PubChem CID 158606993) has the molecular formula C124H158ClMgN8NaO21Si2 and a molecular weight of 2235.58 g/mol. Its IUPAC name is magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide.

Molecular Properties

Compound Namemagnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide
PubChem CID158606993
Molecular FormulaC124H158ClMgN8NaO21Si2
Molecular Weight2235.58 g/mol
Exact Mass2233.05
IUPAC Namemagnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide
SMILESC1CCOC1.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-]
InChIInChI=1S/C23H31NO3Si.2C17H19NO2.C17H17NO2.C16H25NO4Si.C10H11NO3.C9H8N2O.C7H7.C4H8O.2C2H6O.ClH.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;3*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2*2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;5,11H,2-4H2,1H3;4,11H,1-3H2;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;;;1H2/q;;;;;;;-1;;;;;+2;+1;/p-2/b19-15-;;;13-10-;;;;;;;;;;;
InChIKeyHRSCIMSDASKLJO-BNYAJATMSA-L
XLogP18.01
TPSA419.76 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002235.58
LogP ≤ 518.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide with MolForge

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Related Compounds

CID 157136720
CID 157136720
ethyl 4-methyl-6,7-dihydro-1H-indole-2-carboxylate;ethyl 4-methylidene-1,5,6,7-tetrahydroindole-2-carboxylate;ethyl 4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate;ethyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;(4-methylpiperazin-1-yl)-(4-methyl-4,5,6,7-tetrahydro-1H-indol-2-yl)methanone;4-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 157397765
CID 160514909
CID 160514909
CID 160514910
CID 160514910
2-(dimethylamino)ethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate;2-ethyl-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indol-4-one;2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate;methyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate
CID 167706254

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide?
The IUPAC name of magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide (CID 158606993) is magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide.
What is the SMILES notation for magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide?
The canonical SMILES for magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide is C1CCOC1.CCO.CCO.COC(=O)c1cc2c([nH]1)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2=O.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c([nH]1)CCCC2Cc1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCC/C2=C/c1ccccc1.COC(=O)c1cc2c(n1COCC[Si](C)(C)C)CCCC2=O.N#Cc1cc2c([nH]1)CCCC2=O.[CH2-]c1ccccc1.[Cl-].[Mg+2].[Na+].[OH-].
What is the InChIKey of magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide?
The InChIKey is HRSCIMSDASKLJO-BNYAJATMSA-L. The full InChI is InChI=1S/C23H31NO3Si.2C17H19NO2.C17H17NO2.C16H25NO4Si.C10H11NO3.C9H8N2O.C7H7.C4H8O.2C2H6O.ClH.Mg.Na.H2O/c1-26-23(25)22-16-20-19(15-18-9-6-5-7-10-18)11-8-12-21(20)24(22)17-27-13-14-28(2,3)4;3*1-20-17(19)16-11-14-13(8-5-9-15(14)18-16)10-12-6-3-2-4-7-12;1-20-16(19)14-10-12-13(6-5-7-15(12)18)17(14)11-21-8-9-22(2,3)4;1-14-10(13)8-5-6-7(11-8)3-2-4-9(6)12;10-5-6-4-7-8(11-6)2-1-3-9(7)12;1-7-5-3-2-4-6-7;1-2-4-5-3-1;2*1-2-3;;;;/h5-7,9-10,15-16H,8,11-14,17H2,1-4H3;2*2-4,6-7,11,13,18H,5,8-10H2,1H3;2-4,6-7,10-11,18H,5,8-9H2,1H3;10H,5-9,11H2,1-4H3;5,11H,2-4H2,1H3;4,11H,1-3H2;2-6H,1H2;1-4H2;2*3H,2H2,1H3;1H;;;1H2/q;;;;;;;-1;;;;;+2;+1;/p-2/b19-15-;;;13-10-;;;;;;;;;;;.
What are the key properties of magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide?
magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide has a molecular weight of 2235.58 g/mol, XLogP of 18.01, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;sodium;ethanol;methanidylbenzene;methyl (4Z)-4-benzylidene-1,5,6,7-tetrahydroindole-2-carboxylate;methyl (4Z)-4-benzylidene-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;bis(methyl 4-benzyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate);methyl 4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate;methyl 4-oxo-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-5H-indole-2-carboxylate;oxolane;4-oxo-1,5,6,7-tetrahydroindole-2-carbonitrile;chloride;hydroxide is sourced from PubChem (CID 158606993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).