2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde

C12H11NO2 — CID 174428230

IUPAC2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde
SMILESCc1cc2[nH]cc(C(=O)C=O)c2cc1C
InChIInChI=1S/C12H11NO2/c1-7-3-9-10(12(15)6-14)5-13-11(9)4-8(7)2/h3-6,13H,1-2H3
InChIKeyJEVWISPOLZJQIO-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.17
Rot. Bonds2

About 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde

2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde (PubChem CID 174428230) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde
PubChem CID174428230
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde
SMILESCc1cc2[nH]cc(C(=O)C=O)c2cc1C
InChIInChI=1S/C12H11NO2/c1-7-3-9-10(12(15)6-14)5-13-11(9)4-8(7)2/h3-6,13H,1-2H3
InChIKeyJEVWISPOLZJQIO-UHFFFAOYSA-N
XLogP2.17
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-1H-indole-3-carbonyl chloride
CID 45081910
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetaldehyde
CID 50901388
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
1-(5,6-dimethyl-1H-indol-3-yl)-2-(methylamino)butan-1-one
CID 170210989
6,7-dimethyl-3-(pyridine-4-carbonyl)-1H-quinolin-4-one
CID 52998483
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
3-(6-chloropyridine-3-carbonyl)-6,7-dimethyl-1H-quinolin-4-one
CID 143389913
1-(5,6-dimethyl-1H-indol-3-yl)ethanol
CID 83945019
3,6-dimethyl-1H-indole-5-carbaldehyde
CID 59277534
7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
2-(4-iodo-1H-indol-3-yl)-2-oxoacetaldehyde
CID 175236891
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde (CID 174428230) is 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde is Cc1cc2[nH]cc(C(=O)C=O)c2cc1C.
What is the InChIKey of 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde?
The InChIKey is JEVWISPOLZJQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-7-3-9-10(12(15)6-14)5-13-11(9)4-8(7)2/h3-6,13H,1-2H3.
What are the key properties of 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde?
2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde has a molecular weight of 201.22 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1H-indol-3-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174428230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).