1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one

C14H13NO — CID 142619687

IUPAC1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one
SMILESC#Cc1cccc2[nH]c(C(=O)C(C)C)cc12
InChIInChI=1S/C14H13NO/c1-4-10-6-5-7-12-11(10)8-13(15-12)14(16)9(2)3/h1,5-9,15H,2-3H3
InChIKeyXUUZYHUQLSUBPY-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.99
Rot. Bonds2

About 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one

1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one (PubChem CID 142619687) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one
PubChem CID142619687
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one
SMILESC#Cc1cccc2[nH]c(C(=O)C(C)C)cc12
InChIInChI=1S/C14H13NO/c1-4-10-6-5-7-12-11(10)8-13(15-12)14(16)9(2)3/h1,5-9,15H,2-3H3
InChIKeyXUUZYHUQLSUBPY-UHFFFAOYSA-N
XLogP2.99
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one
CID 129170581
2-methyl-1-(3,6,7,8-tetrahydropyrrolo[3,2-e]indol-2-yl)propan-1-one
CID 142266679
2-methyl-1-[6-(2-methylpropanoyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-2-yl]propan-1-one
CID 20681379
4-propan-2-yloxy-1H-indole-2-carboxylic acid
CID 66841602
6-(2-methylpropanoyl)-1H-pyrimidine-2,4-dione
CID 58482877
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
2-amino-1-(4-methyl-1H-indol-2-yl)ethanone
CID 82405076
4-methoxy-1H-indole-2-carbonyl chloride
CID 53404354
1-(5-fluoro-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82079500
4-ethyl-N,N-dimethyl-1H-indole-2-carboxamide
CID 176933500
4-hydroxy-N-methyl-1H-indole-2-carboxamide
CID 130007884
methyl 4-amino-1H-indole-2-carboxylate
CID 19955413

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one (CID 142619687) is 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one is C#Cc1cccc2[nH]c(C(=O)C(C)C)cc12.
What is the InChIKey of 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one?
The InChIKey is XUUZYHUQLSUBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-4-10-6-5-7-12-11(10)8-13(15-12)14(16)9(2)3/h1,5-9,15H,2-3H3.
What are the key properties of 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one?
1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one has a molecular weight of 211.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-1H-indol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 142619687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).