ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate

C14H14N2O2 — CID 68707167

IUPACethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c1CCc1cnccc1-2
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)12-8-16-13-10-5-6-15-7-9(10)3-4-11(12)13/h5-8,16H,2-4H2,1H3
InChIKeyLIILHOQQCGUVEA-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.35
Rot. Bonds2

About ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate

ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate (PubChem CID 68707167) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate
PubChem CID68707167
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c1CCc1cnccc1-2
InChIInChI=1S/C14H14N2O2/c1-2-18-14(17)12-8-16-13-10-5-6-15-7-9(10)3-4-11(12)13/h5-8,16H,2-4H2,1H3
InChIKeyLIILHOQQCGUVEA-UHFFFAOYSA-N
XLogP2.35
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1,4-dihydroindeno[1,2-b]pyrrole-3-carboxylate
CID 69442216
ethyl 4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 131436081
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154
ethyl 7-methyl-1H-pyrrolo[3,2-c]pyridine-3-carboxylate
CID 133060055
ethyl 4-methyl-2-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 134861602
ethyl 4-(3-hydroxy-4-pyridinyl)benzoate
CID 58941031
ethyl 2-(3-ethyl-4-pyridinyl)pyrimidine-4-carboxylate
CID 114204873
ethyl 3-(2-methyloxetan-2-yl)pyridine-4-carboxylate
CID 102503713
ethyl 3-thia-9,12-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxylate
CID 137384386

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate (CID 68707167) is ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c1CCc1cnccc1-2.
What is the InChIKey of ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate?
The InChIKey is LIILHOQQCGUVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-18-14(17)12-8-16-13-10-5-6-15-7-9(10)3-4-11(12)13/h5-8,16H,2-4H2,1H3.
What are the key properties of ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate?
ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylate is sourced from PubChem (CID 68707167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).