ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate

C17H14N2O2 — CID 852121

IUPACethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12
InChIInChI=1S/C17H14N2O2/c1-3-21-17(20)15-11(2)14(10-18)16-13-7-5-4-6-12(13)8-9-19(15)16/h4-9H,3H2,1-2H3
InChIKeyKTMRRWGCJVLRDE-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.45
Rot. Bonds2

About ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 852121) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID852121
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Nameethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12
InChIInChI=1S/C17H14N2O2/c1-3-21-17(20)15-11(2)14(10-18)16-13-7-5-4-6-12(13)8-9-19(15)16/h4-9H,3H2,1-2H3
InChIKeyKTMRRWGCJVLRDE-UHFFFAOYSA-N
XLogP3.45
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 852121) is ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(C)c(C#N)c2c3ccccc3ccn12.
What is the InChIKey of ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is KTMRRWGCJVLRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-3-21-17(20)15-11(2)14(10-18)16-13-7-5-4-6-12(13)8-9-19(15)16/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 852121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).