dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate

C28H28N2O4 — CID 134443805

IUPACdibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate
SMILESCn1nc(C(=O)OCc2ccccc2)c2c(C(=O)OCc3ccccc3)ccc(C(C)(C)C)c21
InChIInChI=1S/C28H28N2O4/c1-28(2,3)22-16-15-21(26(31)33-17-19-11-7-5-8-12-19)23-24(29-30(4)25(22)23)27(32)34-18-20-13-9-6-10-14-20/h5-16H,17-18H2,1-4H3
InChIKeyJADRGPSDYRYPJI-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.58
Rot. Bonds6

About dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate

dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate (PubChem CID 134443805) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate
PubChem CID134443805
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namedibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate
SMILESCn1nc(C(=O)OCc2ccccc2)c2c(C(=O)OCc3ccccc3)ccc(C(C)(C)C)c21
InChIInChI=1S/C28H28N2O4/c1-28(2,3)22-16-15-21(26(31)33-17-19-11-7-5-8-12-19)23-24(29-30(4)25(22)23)27(32)34-18-20-13-9-6-10-14-20/h5-16H,17-18H2,1-4H3
InChIKeyJADRGPSDYRYPJI-UHFFFAOYSA-N
XLogP5.58
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574
benzyl 5-(dibromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 155058357
benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate
CID 44557232
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 138667259
benzyl 4-hydroxy-1-methylindole-3-carboxylate
CID 11097978
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696

Frequently Asked Questions

What is the IUPAC name of dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate?
The IUPAC name of dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate (CID 134443805) is dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate.
What is the SMILES notation for dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate?
The canonical SMILES for dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate is Cn1nc(C(=O)OCc2ccccc2)c2c(C(=O)OCc3ccccc3)ccc(C(C)(C)C)c21.
What is the InChIKey of dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate?
The InChIKey is JADRGPSDYRYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2,3)22-16-15-21(26(31)33-17-19-11-7-5-8-12-19)23-24(29-30(4)25(22)23)27(32)34-18-20-13-9-6-10-14-20/h5-16H,17-18H2,1-4H3.
What are the key properties of dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate?
dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate has a molecular weight of 456.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 7-tert-butyl-1-methylindazole-3,4-dicarboxylate is sourced from PubChem (CID 134443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).