ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate

C17H19NO4 — CID 13150101

IUPACethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate
SMILESCCOC(=O)CCC12CCC(=O)N1Cc1ccccc1C2=O
InChIInChI=1S/C17H19NO4/c1-2-22-15(20)8-10-17-9-7-14(19)18(17)11-12-5-3-4-6-13(12)16(17)21/h3-6H,2,7-11H2,1H3
InChIKeySFPBRMXSGVQZQV-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.09
Rot. Bonds4

About ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate

ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate (PubChem CID 13150101) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate
PubChem CID13150101
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate
SMILESCCOC(=O)CCC12CCC(=O)N1Cc1ccccc1C2=O
InChIInChI=1S/C17H19NO4/c1-2-22-15(20)8-10-17-9-7-14(19)18(17)11-12-5-3-4-6-13(12)16(17)21/h3-6H,2,7-11H2,1H3
InChIKeySFPBRMXSGVQZQV-UHFFFAOYSA-N
XLogP2.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate?
The IUPAC name of ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate (CID 13150101) is ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate?
The canonical SMILES for ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate is CCOC(=O)CCC12CCC(=O)N1Cc1ccccc1C2=O.
What is the InChIKey of ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate?
The InChIKey is SFPBRMXSGVQZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-22-15(20)8-10-17-9-7-14(19)18(17)11-12-5-3-4-6-13(12)16(17)21/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate?
ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate has a molecular weight of 301.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,10-dioxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinolin-10a-yl)propanoate is sourced from PubChem (CID 13150101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).