1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone

C17H15N2O+ — CID 100991509

IUPAC1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone
SMILESCC(=O)C1=CN2CC=C3C(=C2C=C1)[NH2+]c1ccccc13
InChIInChI=1S/C17H14N2O/c1-11(20)12-6-7-16-17-14(8-9-19(16)10-12)13-4-2-3-5-15(13)18-17/h2-8,10,18H,9H2,1H3/p+1
InChIKeyCSVMPTYXJIZPPB-UHFFFAOYSA-O
MW263.32 g/mol
LogP1.85
Rot. Bonds1

About 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone

1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone (PubChem CID 100991509) has the molecular formula C17H15N2O+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone
PubChem CID100991509
Molecular FormulaC17H15N2O+
Molecular Weight263.32 g/mol
Exact Mass263.12
IUPAC Name1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone
SMILESCC(=O)C1=CN2CC=C3C(=C2C=C1)[NH2+]c1ccccc13
InChIInChI=1S/C17H14N2O/c1-11(20)12-6-7-16-17-14(8-9-19(16)10-12)13-4-2-3-5-15(13)18-17/h2-8,10,18H,9H2,1H3/p+1
InChIKeyCSVMPTYXJIZPPB-UHFFFAOYSA-O
XLogP1.85
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone?
The IUPAC name of 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone (CID 100991509) is 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone.
What is the SMILES notation for 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone?
The canonical SMILES for 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone is CC(=O)C1=CN2CC=C3C(=C2C=C1)[NH2+]c1ccccc13.
What is the InChIKey of 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone?
The InChIKey is CSVMPTYXJIZPPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N2O/c1-11(20)12-6-7-16-17-14(8-9-19(16)10-12)13-4-2-3-5-15(13)18-17/h2-8,10,18H,9H2,1H3/p+1.
What are the key properties of 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone?
1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone has a molecular weight of 263.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,12-dihydroindolo[2,3-a]quinolizin-12-ium-3-yl)ethanone is sourced from PubChem (CID 100991509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).