1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one

C11H15NO — CID 116549262

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C11H15NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,8-10,12H,3-7H2
InChIKeyZYPYPZVQXCAQCP-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.11
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one (PubChem CID 116549262) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
PubChem CID116549262
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C11H15NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,8-10,12H,3-7H2
InChIKeyZYPYPZVQXCAQCP-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one with MolForge

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Related Compounds

(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
N-(4-methylpent-1-yn-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114202418
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3,4-dimethylcyclohexyl)methanone
CID 116549198
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one (CID 116549262) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one is C#CC(=O)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one?
The InChIKey is ZYPYPZVQXCAQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-11(13)10-7-8-5-3-4-6-9(8)12-10/h1,8-10,12H,3-7H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one has a molecular weight of 177.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 116549262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).