dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate

C25H23Li2N3O5 — CID 67882980

IUPACdilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
SMILESCCCCc1ncc(CO)n1Cc1ccc2c(c1)cc(C(=O)[O-])n2-c1ccccc1C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C25H25N3O5.2Li/c1-2-3-8-23-26-13-18(15-29)27(23)14-16-9-10-20-17(11-16)12-22(25(32)33)28(20)21-7-5-4-6-19(21)24(30)31;;/h4-7,9-13,29H,2-3,8,14-15H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyVDZLFDRLBOGAGZ-UHFFFAOYSA-L
MW459.36 g/mol
LogP-4.55
Rot. Bonds9

About dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate

dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate (PubChem CID 67882980) has the molecular formula C25H23Li2N3O5 and a molecular weight of 459.36 g/mol. Its IUPAC name is dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate.

Molecular Properties

Compound Namedilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
PubChem CID67882980
Molecular FormulaC25H23Li2N3O5
Molecular Weight459.36 g/mol
Exact Mass459.20
IUPAC Namedilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
SMILESCCCCc1ncc(CO)n1Cc1ccc2c(c1)cc(C(=O)[O-])n2-c1ccccc1C(=O)[O-].[Li+].[Li+]
InChIInChI=1S/C25H25N3O5.2Li/c1-2-3-8-23-26-13-18(15-29)27(23)14-16-9-10-20-17(11-16)12-22(25(32)33)28(20)21-7-5-4-6-19(21)24(30)31;;/h4-7,9-13,29H,2-3,8,14-15H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyVDZLFDRLBOGAGZ-UHFFFAOYSA-L
XLogP-4.55
TPSA123.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 5-4.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
ethyl 2-[4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]indol-1-yl]benzoate
CID 139605892
disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 67782586
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
CID 22400417
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
3-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-2-butylimidazole-4-carboxylic acid
CID 68718342
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438

Frequently Asked Questions

What is the IUPAC name of dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate?
The IUPAC name of dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate (CID 67882980) is dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate.
What is the SMILES notation for dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate?
The canonical SMILES for dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate is CCCCc1ncc(CO)n1Cc1ccc2c(c1)cc(C(=O)[O-])n2-c1ccccc1C(=O)[O-].[Li+].[Li+].
What is the InChIKey of dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate?
The InChIKey is VDZLFDRLBOGAGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25N3O5.2Li/c1-2-3-8-23-26-13-18(15-29)27(23)14-16-9-10-20-17(11-16)12-22(25(32)33)28(20)21-7-5-4-6-19(21)24(30)31;;/h4-7,9-13,29H,2-3,8,14-15H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2.
What are the key properties of dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate?
dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate has a molecular weight of 459.36 g/mol, XLogP of -4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate is sourced from PubChem (CID 67882980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).