dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate

C25H24N4O4 — CID 171554286

IUPACdimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2cc3c(C)nn(C)c3cc2-c2ccnc(C)c2)c1C(=O)OC
InChIInChI=1S/C25H24N4O4/c1-14-11-16(9-10-26-14)19-13-22-18(15(2)28-29(22)3)12-21(19)27-20-8-6-7-17(24(30)32-4)23(20)25(31)33-5/h6-13,27H,1-5H3
InChIKeyCYDVISBXEULKOF-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.57
Rot. Bonds5

About dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate

dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate (PubChem CID 171554286) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate
PubChem CID171554286
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namedimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cccc(Nc2cc3c(C)nn(C)c3cc2-c2ccnc(C)c2)c1C(=O)OC
InChIInChI=1S/C25H24N4O4/c1-14-11-16(9-10-26-14)19-13-22-18(15(2)28-29(22)3)12-21(19)27-20-8-6-7-17(24(30)32-4)23(20)25(31)33-5/h6-13,27H,1-5H3
InChIKeyCYDVISBXEULKOF-UHFFFAOYSA-N
XLogP4.57
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate (CID 171554286) is dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate is COC(=O)c1cccc(Nc2cc3c(C)nn(C)c3cc2-c2ccnc(C)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate?
The InChIKey is CYDVISBXEULKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14-11-16(9-10-26-14)19-13-22-18(15(2)28-29(22)3)12-21(19)27-20-8-6-7-17(24(30)32-4)23(20)25(31)33-5/h6-13,27H,1-5H3.
What are the key properties of dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate?
dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[1,3-dimethyl-6-(2-methyl-4-pyridinyl)indazol-5-yl]amino]benzene-1,2-dicarboxylate is sourced from PubChem (CID 171554286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).