lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride

C18H16Cl2LiMgNO4S — CID 134834917

IUPAClithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
SMILESCCOC(=O)c1[c-]c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.[Cl-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C18H16NO4S.2ClH.Li.Mg/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15;;;;/h4-11H,3H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyGRELCDPSQAGZIZ-UHFFFAOYSA-L
MW444.55 g/mol
LogP-6.21
Rot. Bonds4

About lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride

lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride (PubChem CID 134834917) has the molecular formula C18H16Cl2LiMgNO4S and a molecular weight of 444.55 g/mol. Its IUPAC name is lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride.

Molecular Properties

Compound Namelithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
PubChem CID134834917
Molecular FormulaC18H16Cl2LiMgNO4S
Molecular Weight444.55 g/mol
Exact Mass443.02
IUPAC Namelithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride
SMILESCCOC(=O)c1[c-]c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.[Cl-].[Cl-].[Li+].[Mg+2]
InChIInChI=1S/C18H16NO4S.2ClH.Li.Mg/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15;;;;/h4-11H,3H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2
InChIKeyGRELCDPSQAGZIZ-UHFFFAOYSA-L
XLogP-6.21
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 5-6.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 5-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclohepta[b]indole-9-carboxylate
CID 102106611
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
CID 135031464
2-(diethoxymethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 10620251
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
(E)-3-[4,6-dichloro-2-ethoxycarbonyl-1-(4-methylphenyl)sulfonylindol-3-yl]-2-naphthalen-1-ylprop-2-enoic acid
CID 11330941
ethyl 1-(benzenesulfonyl)-5-chloro-3-[ethoxy-(4-methylphenyl)phosphanyl]indole-2-carboxylate
CID 143230555
ethyl 4,6-dichloro-3-[(Z)-2-(furan-2-yl)prop-1-enyl]-1-(4-methylphenyl)sulfonylindole-2-carboxylate
CID 59936941
1-(4-methylphenyl)sulfonyl-3-pentanoylbenzimidazol-2-one
CID 7226489

Frequently Asked Questions

What is the IUPAC name of lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride?
The IUPAC name of lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride (CID 134834917) is lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride.
What is the SMILES notation for lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride?
The canonical SMILES for lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride is CCOC(=O)c1[c-]c2ccccc2n1S(=O)(=O)c1ccc(C)cc1.[Cl-].[Cl-].[Li+].[Mg+2].
What is the InChIKey of lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride?
The InChIKey is GRELCDPSQAGZIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H16NO4S.2ClH.Li.Mg/c1-3-23-18(20)17-12-14-6-4-5-7-16(14)19(17)24(21,22)15-10-8-13(2)9-11-15;;;;/h4-11H,3H2,1-2H3;2*1H;;/q-1;;;+1;+2/p-2.
What are the key properties of lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride?
lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride has a molecular weight of 444.55 g/mol, XLogP of -6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;magnesium;ethyl 1-(4-methylphenyl)sulfonyl-3H-indol-3-ide-2-carboxylate;dichloride is sourced from PubChem (CID 134834917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).