ethane;1-(1H-indol-3-yl)propane-1,2-dione

C13H15NO2 — CID 90885148

IUPACethane;1-(1H-indol-3-yl)propane-1,2-dione
SMILESCC.CC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO2.C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2/h2-6,12H,1H3;1-2H3
InChIKeyNGEGHKWQDWLCPV-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.97
Rot. Bonds2

About ethane;1-(1H-indol-3-yl)propane-1,2-dione

ethane;1-(1H-indol-3-yl)propane-1,2-dione (PubChem CID 90885148) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethane;1-(1H-indol-3-yl)propane-1,2-dione.

Molecular Properties

Compound Nameethane;1-(1H-indol-3-yl)propane-1,2-dione
PubChem CID90885148
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethane;1-(1H-indol-3-yl)propane-1,2-dione
SMILESCC.CC(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C11H9NO2.C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2/h2-6,12H,1H3;1-2H3
InChIKeyNGEGHKWQDWLCPV-UHFFFAOYSA-N
XLogP2.97
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 1H-indole-3-carboxylate
CID 143850313
ethane;2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
CID 91288381
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
N'-acetyl-1H-indole-3-carbohydrazide
CID 4271892
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
sodium 1H-indole-3-carboxylate
CID 23698293
N-oxo-1H-indole-3-carboxamide
CID 88522766
(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
CID 23427115
N-(propan-2-ylideneamino)-1H-indole-3-carboxamide
CID 3706712
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1H-indol-3-yl)propane-1,2-dione?
The IUPAC name of ethane;1-(1H-indol-3-yl)propane-1,2-dione (CID 90885148) is ethane;1-(1H-indol-3-yl)propane-1,2-dione.
What is the SMILES notation for ethane;1-(1H-indol-3-yl)propane-1,2-dione?
The canonical SMILES for ethane;1-(1H-indol-3-yl)propane-1,2-dione is CC.CC(=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethane;1-(1H-indol-3-yl)propane-1,2-dione?
The InChIKey is NGEGHKWQDWLCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C2H6/c1-7(13)11(14)9-6-12-10-5-3-2-4-8(9)10;1-2/h2-6,12H,1H3;1-2H3.
What are the key properties of ethane;1-(1H-indol-3-yl)propane-1,2-dione?
ethane;1-(1H-indol-3-yl)propane-1,2-dione has a molecular weight of 217.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1H-indol-3-yl)propane-1,2-dione is sourced from PubChem (CID 90885148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).