disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

C23H18BrClN4Na2O4 — CID 67782586

IUPACdisodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2nn(-c3ccccc3C(=O)[O-])c(Br)c2c1.[Na+].[Na+]
InChIInChI=1S/C23H20BrClN4O4.2Na/c1-2-3-8-18-26-21(25)19(23(32)33)28(18)12-13-9-10-16-15(11-13)20(24)29(27-16)17-7-5-4-6-14(17)22(30)31;;/h4-7,9-11H,2-3,8,12H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyONLOJQRIMSJKNV-UHFFFAOYSA-L
MW575.76 g/mol
LogP-3.24
Rot. Bonds8

About disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate

disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (PubChem CID 67782586) has the molecular formula C23H18BrClN4Na2O4 and a molecular weight of 575.76 g/mol. Its IUPAC name is disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.

Molecular Properties

Compound Namedisodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
PubChem CID67782586
Molecular FormulaC23H18BrClN4Na2O4
Molecular Weight575.76 g/mol
Exact Mass574.00
IUPAC Namedisodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2nn(-c3ccccc3C(=O)[O-])c(Br)c2c1.[Na+].[Na+]
InChIInChI=1S/C23H20BrClN4O4.2Na/c1-2-3-8-18-26-21(25)19(23(32)33)28(18)12-13-9-10-16-15(11-13)20(24)29(27-16)17-7-5-4-6-14(17)22(30)31;;/h4-7,9-11H,2-3,8,12H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyONLOJQRIMSJKNV-UHFFFAOYSA-L
XLogP-3.24
TPSA115.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.76
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[3-bromo-2-(2-phenylmethoxycarbonylphenyl)-1-benzofuran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 18950967
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
dilithium bis(2-butyl-5-chloro-3-[[1-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-4-yl]methyl]imidazole-4-carboxylate)
CID 139605907
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
tert-butyl 3-bromo-5-[(2-butyl-4-chloro-5-ethoxycarbonylimidazol-1-yl)methyl]-2-(2-methoxycarbonylphenyl)indole-1-carboxylate
CID 67941323
dilithium;5-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-(2-carboxylatophenyl)indole-2-carboxylate
CID 67882980
2-[5-[(2-butyl-4-chloroimidazol-1-yl)methyl]indazol-2-yl]benzoic acid
CID 142625758
2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 67741948
N-[3-[(4-bromophenyl)methyl]-2-butyl-5-methylimidazo[4,5-b]pyridin-6-yl]benzamide
CID 3197690
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 173484752
2-butyl-5-chloro-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 135723840

Frequently Asked Questions

What is the IUPAC name of disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The IUPAC name of disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate (CID 67782586) is disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate.
What is the SMILES notation for disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The canonical SMILES for disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc2nn(-c3ccccc3C(=O)[O-])c(Br)c2c1.[Na+].[Na+].
What is the InChIKey of disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
The InChIKey is ONLOJQRIMSJKNV-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20BrClN4O4.2Na/c1-2-3-8-18-26-21(25)19(23(32)33)28(18)12-13-9-10-16-15(11-13)20(24)29(27-16)17-7-5-4-6-14(17)22(30)31;;/h4-7,9-11H,2-3,8,12H2,1H3,(H,30,31)(H,32,33);;/q;2*+1/p-2.
What are the key properties of disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate?
disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate has a molecular weight of 575.76 g/mol, XLogP of -3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[[3-bromo-2-(2-carboxylatophenyl)indazol-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate is sourced from PubChem (CID 67782586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).