ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate

C20H21N3O2 — CID 54613067

IUPACethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]ncc1CC2
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)19-16-10-9-15-11-21-22-18(15)17(16)13(2)23(19)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22)
InChIKeyLZNGIEOMGJJZGT-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.51
Rot. Bonds4

About ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate

ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate (PubChem CID 54613067) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate
PubChem CID54613067
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate
SMILESCCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]ncc1CC2
InChIInChI=1S/C20H21N3O2/c1-3-25-20(24)19-16-10-9-15-11-21-22-18(15)17(16)13(2)23(19)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22)
InChIKeyLZNGIEOMGJJZGT-UHFFFAOYSA-N
XLogP3.51
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 8-benzyl-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
CID 25256805
ethyl 2-amino-8-[(4-methoxyphenyl)methyl]-9-methyl-5,6-dihydropyrrolo[3,4-h]quinazoline-7-carboxylate
CID 54613458
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70031378
ethyl 8,9-dimethyl-2-oxo-5,6-dihydro-1H-pyrrolo[3,4-h]quinazoline-7-carboxylate
CID 54613663
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
diethyl 8-[(4-methoxyphenyl)methyl]-9-methyl-2-oxo-5,6-dihydropyrano[2,3-e]isoindole-3,7-dicarboxylate
CID 44582495
ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
CID 43954474
ethyl 2-benzyl-8-methyl-4,5-dihydrothieno[3,4-g]indazole-6-carboxylate
CID 70033243
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate?
The IUPAC name of ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate (CID 54613067) is ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate.
What is the SMILES notation for ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate?
The canonical SMILES for ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate is CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]ncc1CC2.
What is the InChIKey of ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate?
The InChIKey is LZNGIEOMGJJZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-25-20(24)19-16-10-9-15-11-21-22-18(15)17(16)13(2)23(19)12-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate?
ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzyl-8-methyl-4,5-dihydro-1H-pyrrolo[3,4-g]indazole-6-carboxylate is sourced from PubChem (CID 54613067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).