ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate

C20H19N3O2 — CID 68710134

IUPACethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c1ccc1c2cnn1Cc1ccccc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-22(2)19-15(17)9-10-18-16(19)11-21-23(18)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyQOAUZPIUEFVGRK-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.75
Rot. Bonds4

About ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate

ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate (PubChem CID 68710134) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
PubChem CID68710134
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Nameethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c1ccc1c2cnn1Cc1ccccc1
InChIInChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-22(2)19-15(17)9-10-18-16(19)11-21-23(18)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3
InChIKeyQOAUZPIUEFVGRK-UHFFFAOYSA-N
XLogP3.75
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate (CID 68710134) is ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate is CCOC(=O)c1cn(C)c2c1ccc1c2cnn1Cc1ccccc1.
What is the InChIKey of ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate?
The InChIKey is QOAUZPIUEFVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-25-20(24)17-13-22(2)19-15(17)9-10-18-16(19)11-21-23(18)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate?
ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-1-methylpyrrolo[2,3-e]indazole-3-carboxylate is sourced from PubChem (CID 68710134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).