lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide

C56H69LiN4O15 — CID 160617843

IUPAClithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide
SMILESCC.CC(C)(C)OC(=O)N1CC(C(=O)O)c2ccccc21.COC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21.COC(=O)c1c[nH]c2ccccc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.[Li+].[OH-]
InChIInChI=1S/C15H19NO4.C15H17NO4.C14H17NO4.C10H9NO2.C2H6.Li.H2O/c2*1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-13-10(12)8-6-11-9-5-3-2-4-7(8)9;1-2;;/h5-8,11H,9H2,1-4H3;5-9H,1-4H3;4-7,10H,8H2,1-3H3,(H,16,17);2-6,11H,1H3;1-2H3;;1H2/q;;;;;+1;/p-1
InChIKeyRGHXQUCSORFAKN-UHFFFAOYSA-M
MW1045.12 g/mol
LogP8.33
Rot. Bonds4

About lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide

lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide (PubChem CID 160617843) has the molecular formula C56H69LiN4O15 and a molecular weight of 1045.12 g/mol. Its IUPAC name is lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide
PubChem CID160617843
Molecular FormulaC56H69LiN4O15
Molecular Weight1045.12 g/mol
Exact Mass1044.49
IUPAC Namelithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide
SMILESCC.CC(C)(C)OC(=O)N1CC(C(=O)O)c2ccccc21.COC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21.COC(=O)c1c[nH]c2ccccc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.[Li+].[OH-]
InChIInChI=1S/C15H19NO4.C15H17NO4.C14H17NO4.C10H9NO2.C2H6.Li.H2O/c2*1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-13-10(12)8-6-11-9-5-3-2-4-7(8)9;1-2;;/h5-8,11H,9H2,1-4H3;5-9H,1-4H3;4-7,10H,8H2,1-3H3,(H,16,17);2-6,11H,1H3;1-2H3;;1H2/q;;;;;+1;/p-1
InChIKeyRGHXQUCSORFAKN-UHFFFAOYSA-M
XLogP8.33
TPSA252.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.12
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[(2-methoxycarbonylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoic acid
CID 15689732
3-[[5-[3-[(3-methoxycarbonylphenyl)methyl]-1H-indol-5-yl]-1H-indol-3-yl]methyl]benzoic acid
CID 90682161
3-hydroxy-1-[3-[3-hydroxy-3-(1H-indol-3-yl)-2-oxoindol-1-yl]propyl]-3-(1H-indol-3-yl)indol-2-one
CID 168272565
3-hydroxy-1-[5-[3-hydroxy-3-(1H-indol-3-yl)-2-oxoindol-1-yl]pentyl]-3-(1H-indol-3-yl)indol-2-one
CID 168296995
CID 129009981
CID 129009981
bis([(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate);dihydrochloride
CID 90488766
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036327
2-[4-[bis(1-methylindol-3-yl)methyl]phenyl]-5-(2-methyl-1H-indol-3-yl)-1,3,4-oxadiazole
CID 155514778
2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 155533288
2-[4-[bis(1,2-dimethylindol-3-yl)methyl]phenyl]-5-(1H-indol-3-yl)-1,3,4-oxadiazole
CID 155551194
2-[4-[bis(2-phenyl-1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155552319
2-[4-[bis(1H-indol-3-yl)methyl]phenyl]-5-(1-methylindol-3-yl)-1,3,4-oxadiazole
CID 155555930

Frequently Asked Questions

What is the IUPAC name of lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide (CID 160617843) is lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide is CC.CC(C)(C)OC(=O)N1CC(C(=O)O)c2ccccc21.COC(=O)C1CN(C(=O)OC(C)(C)C)c2ccccc21.COC(=O)c1c[nH]c2ccccc12.COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccccc12.[Li+].[OH-].
What is the InChIKey of lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide?
The InChIKey is RGHXQUCSORFAKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO4.C15H17NO4.C14H17NO4.C10H9NO2.C2H6.Li.H2O/c2*1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16;1-14(2,3)19-13(18)15-8-10(12(16)17)9-6-4-5-7-11(9)15;1-13-10(12)8-6-11-9-5-3-2-4-7(8)9;1-2;;/h5-8,11H,9H2,1-4H3;5-9H,1-4H3;4-7,10H,8H2,1-3H3,(H,16,17);2-6,11H,1H3;1-2H3;;1H2/q;;;;;+1;/p-1.
What are the key properties of lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide?
lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide has a molecular weight of 1045.12 g/mol, XLogP of 8.33, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;1-O-tert-butyl 3-O-methyl 2,3-dihydroindole-1,3-dicarboxylate;1-O-tert-butyl 3-O-methyl indole-1,3-dicarboxylate;ethane;methyl 1H-indole-3-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 160617843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).