lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide

C54H65LiN4O9 — CID 159460129

IUPAClithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide
SMILESCCOC(=O)/C=C/c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1.Cc1[nH]c2ccccc2c1CCN(Cc1cccc(/C=C/C(=O)O)c1)C(=O)OC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C28H34N2O4.C26H30N2O4.Li.H2O/c1-6-33-26(31)15-14-21-10-9-11-22(18-21)19-30(27(32)34-28(3,4)5)17-16-23-20(2)29-25-13-8-7-12-24(23)25;1-18-21(22-10-5-6-11-23(22)27-18)14-15-28(25(31)32-26(2,3)4)17-20-9-7-8-19(16-20)12-13-24(29)30;;/h7-15,18,29H,6,16-17,19H2,1-5H3;5-13,16,27H,14-15,17H2,1-4H3,(H,29,30);;1H2/q;;+1;/p-1/b15-14+;13-12+;;
InChIKeyLUMIOVIDXHNGPH-MNIAIYQUSA-M
MW921.07 g/mol
LogP8.41
Rot. Bonds15

About lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide

lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide (PubChem CID 159460129) has the molecular formula C54H65LiN4O9 and a molecular weight of 921.07 g/mol. Its IUPAC name is lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide.

Molecular Properties

Compound Namelithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide
PubChem CID159460129
Molecular FormulaC54H65LiN4O9
Molecular Weight921.07 g/mol
Exact Mass920.49
IUPAC Namelithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide
SMILESCCOC(=O)/C=C/c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1.Cc1[nH]c2ccccc2c1CCN(Cc1cccc(/C=C/C(=O)O)c1)C(=O)OC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C28H34N2O4.C26H30N2O4.Li.H2O/c1-6-33-26(31)15-14-21-10-9-11-22(18-21)19-30(27(32)34-28(3,4)5)17-16-23-20(2)29-25-13-8-7-12-24(23)25;1-18-21(22-10-5-6-11-23(22)27-18)14-15-28(25(31)32-26(2,3)4)17-20-9-7-8-19(16-20)12-13-24(29)30;;/h7-15,18,29H,6,16-17,19H2,1-5H3;5-13,16,27H,14-15,17H2,1-4H3,(H,29,30);;1H2/q;;+1;/p-1/b15-14+;13-12+;;
InChIKeyLUMIOVIDXHNGPH-MNIAIYQUSA-M
XLogP8.41
TPSA184.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.07
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide with MolForge

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Related Compounds

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(Z)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-4-oxobut-2-enoic acid
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(E)-4-[7-methyl-2-(2-methyl-1H-indol-3-yl)indolin-1-yl]-4-oxo-but-2-enoic acid
CID 6477102
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methyl (E)-3-[4-[1-[2-(2-phenyl-1H-indol-3-yl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
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tert-butyl 3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 67158628
tert-butyl 3-[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]-4-[2-(2-methyl-1H-indol-3-yl)ethyl]piperazine-1-carboxylate
CID 67158629
(3aS,10cS)-2-methyl-4-phenyl-3,3a,4,5,6,10c-hexahydro-1H-pyrrolo[3,4-c]carbazole;(E)-but-2-enedioic acid
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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide?
The IUPAC name of lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide (CID 159460129) is lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide.
What is the SMILES notation for lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide?
The canonical SMILES for lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide is CCOC(=O)/C=C/c1cccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)c1.Cc1[nH]c2ccccc2c1CCN(Cc1cccc(/C=C/C(=O)O)c1)C(=O)OC(C)(C)C.[Li+].[OH-].
What is the InChIKey of lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide?
The InChIKey is LUMIOVIDXHNGPH-MNIAIYQUSA-M. The full InChI is InChI=1S/C28H34N2O4.C26H30N2O4.Li.H2O/c1-6-33-26(31)15-14-21-10-9-11-22(18-21)19-30(27(32)34-28(3,4)5)17-16-23-20(2)29-25-13-8-7-12-24(23)25;1-18-21(22-10-5-6-11-23(22)27-18)14-15-28(25(31)32-26(2,3)4)17-20-9-7-8-19(16-20)12-13-24(29)30;;/h7-15,18,29H,6,16-17,19H2,1-5H3;5-13,16,27H,14-15,17H2,1-4H3,(H,29,30);;1H2/q;;+1;/p-1/b15-14+;13-12+;;.
What are the key properties of lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide?
lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide has a molecular weight of 921.07 g/mol, XLogP of 8.41, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl (E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate;(E)-3-[3-[[2-(2-methyl-1H-indol-3-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoic acid;hydroxide is sourced from PubChem (CID 159460129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).