7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one

C12H14N2O2 — CID 22094412

IUPAC7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one
SMILESCC(=O)C1CCC2Cc3cc[nH]c3C(=O)N21
InChIInChI=1S/C12H14N2O2/c1-7(15)10-3-2-9-6-8-4-5-13-11(8)12(16)14(9)10/h4-5,9-10,13H,2-3,6H2,1H3
InChIKeyQJSDWFYZXZUBTA-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.13
Rot. Bonds1

About 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one

7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one (PubChem CID 22094412) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one.

Molecular Properties

Compound Name7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one
PubChem CID22094412
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one
SMILESCC(=O)C1CCC2Cc3cc[nH]c3C(=O)N21
InChIInChI=1S/C12H14N2O2/c1-7(15)10-3-2-9-6-8-4-5-13-11(8)12(16)14(9)10/h4-5,9-10,13H,2-3,6H2,1H3
InChIKeyQJSDWFYZXZUBTA-UHFFFAOYSA-N
XLogP1.13
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one?
The IUPAC name of 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one (CID 22094412) is 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one.
What is the SMILES notation for 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one?
The canonical SMILES for 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one is CC(=O)C1CCC2Cc3cc[nH]c3C(=O)N21.
What is the InChIKey of 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one?
The InChIKey is QJSDWFYZXZUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7(15)10-3-2-9-6-8-4-5-13-11(8)12(16)14(9)10/h4-5,9-10,13H,2-3,6H2,1H3.
What are the key properties of 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one?
7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one has a molecular weight of 218.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-1,4,4a,5,6,7-hexahydropyrrolo[2,3-f]indolizin-9-one is sourced from PubChem (CID 22094412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).