ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C15H17NO2 — CID 139251099

IUPACethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CCC2=c3ccccc3=CCN21
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)14-8-7-13-12-6-4-3-5-11(12)9-10-16(13)14/h3-6,9,14H,2,7-8,10H2,1H3
InChIKeyVDVTZNGEWIFWPS-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.62
Rot. Bonds2

About ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 139251099) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID139251099
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CCC2=c3ccccc3=CCN21
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)14-8-7-13-12-6-4-3-5-11(12)9-10-16(13)14/h3-6,9,14H,2,7-8,10H2,1H3
InChIKeyVDVTZNGEWIFWPS-UHFFFAOYSA-N
XLogP0.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 139251099) is ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)C1CCC2=c3ccccc3=CCN21.
What is the InChIKey of ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is VDVTZNGEWIFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-18-15(17)14-8-7-13-12-6-4-3-5-11(12)9-10-16(13)14/h3-6,9,14H,2,7-8,10H2,1H3.
What are the key properties of ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 139251099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).