lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide

C37H39LiN4O5 — CID 158880691

IUPAClithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1c(C)n(C(C)c2ccncc2C)c2ccccc12.Cc1cnccc1C(C)n1c(C)c(C(=O)O)c2ccccc21.[Li+].[OH-]
InChIInChI=1S/C19H20N2O2.C18H18N2O2.Li.H2O/c1-12-11-20-10-9-15(12)13(2)21-14(3)18(19(22)23-4)16-7-5-6-8-17(16)21;1-11-10-19-9-8-14(11)12(2)20-13(3)17(18(21)22)15-6-4-5-7-16(15)20;;/h5-11,13H,1-4H3;4-10,12H,1-3H3,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyJCZLTOQNTCSAKZ-UHFFFAOYSA-M
MW626.68 g/mol
LogP4.84
Rot. Bonds6

About lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide

lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide (PubChem CID 158880691) has the molecular formula C37H39LiN4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide
PubChem CID158880691
Molecular FormulaC37H39LiN4O5
Molecular Weight626.68 g/mol
Exact Mass626.31
IUPAC Namelithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide
SMILESCOC(=O)c1c(C)n(C(C)c2ccncc2C)c2ccccc12.Cc1cnccc1C(C)n1c(C)c(C(=O)O)c2ccccc21.[Li+].[OH-]
InChIInChI=1S/C19H20N2O2.C18H18N2O2.Li.H2O/c1-12-11-20-10-9-15(12)13(2)21-14(3)18(19(22)23-4)16-7-5-6-8-17(16)21;1-11-10-19-9-8-14(11)12(2)20-13(3)17(18(21)22)15-6-4-5-7-16(15)20;;/h5-11,13H,1-4H3;4-10,12H,1-3H3,(H,21,22);;1H2/q;;+1;/p-1
InChIKeyJCZLTOQNTCSAKZ-UHFFFAOYSA-M
XLogP4.84
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-1H-indole-3-carboxylic acid
CID 33671
Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
1-Methylindole-3-carboxylic acid
CID 854040
diselenobis(1H-indole) deriv. 22
CID 5328099
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(oxolan-3-yl)indole-3-carboxylate
CID 118436184
(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436235
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436466
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)indole-3-carboxylate
CID 118436477
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 5-fluoro-1-(2,2,2-trifluoroethyl)indole-3-carboxylate
CID 118436562

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide (CID 158880691) is lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide is COC(=O)c1c(C)n(C(C)c2ccncc2C)c2ccccc12.Cc1cnccc1C(C)n1c(C)c(C(=O)O)c2ccccc21.[Li+].[OH-].
What is the InChIKey of lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide?
The InChIKey is JCZLTOQNTCSAKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O2.C18H18N2O2.Li.H2O/c1-12-11-20-10-9-15(12)13(2)21-14(3)18(19(22)23-4)16-7-5-6-8-17(16)21;1-11-10-19-9-8-14(11)12(2)20-13(3)17(18(21)22)15-6-4-5-7-16(15)20;;/h5-11,13H,1-4H3;4-10,12H,1-3H3,(H,21,22);;1H2/q;;+1;/p-1.
What are the key properties of lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide?
lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide has a molecular weight of 626.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylate;2-methyl-1-[1-(3-methyl-4-pyridinyl)ethyl]indole-3-carboxylic acid;hydroxide is sourced from PubChem (CID 158880691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).