1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one

C14H15NO — CID 116554292

IUPAC1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C14H15NO/c1-2-3-4-5-14(16)12-6-7-13-11(10-12)8-9-15-13/h6-7,10,15H,4-5,8-9H2,1H3
InChIKeyZRNCTIBQXIUXOF-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.64
Rot. Bonds3

About 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one

1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one (PubChem CID 116554292) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one
PubChem CID116554292
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc2c(c1)CCN2
InChIInChI=1S/C14H15NO/c1-2-3-4-5-14(16)12-6-7-13-11(10-12)8-9-15-13/h6-7,10,15H,4-5,8-9H2,1H3
InChIKeyZRNCTIBQXIUXOF-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1H-indol-5-yl)pentan-1-one
CID 39163742
1-(2,3-dihydro-1H-indol-5-yl)heptan-1-one
CID 116554189
2-chloro-1-(2,3-dihydro-1H-indol-5-yl)ethanone;hydrochloride
CID 56766314
1-(2,3-dihydro-1H-indol-5-yl)ethanone
CID 170999934
3-[[2-(2,3-dihydro-1H-indol-5-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 82102384
1-(2,3-dihydro-1H-indol-5-yl)-3-methylhexan-1-one
CID 116554160
1-(2,3-dihydro-1H-indol-5-yl)-2-(3-hydroxyphenyl)ethanone
CID 116554091
1-(1,2,3,4-tetrahydroquinolin-6-yl)heptan-1-one
CID 116554411
1-quinoxalin-6-ylhex-4-yn-1-one
CID 104803233
3-(4-methylpiperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 93191629
3-(diethylamino)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 82050719
1-[4-(2,3-dihydro-1H-indole-5-carbonyl)piperazin-1-yl]ethanone
CID 60893291

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one (CID 116554292) is 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one is CC#CCCC(=O)c1ccc2c(c1)CCN2.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one?
The InChIKey is ZRNCTIBQXIUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-3-4-5-14(16)12-6-7-13-11(10-12)8-9-15-13/h6-7,10,15H,4-5,8-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one?
1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-5-yl)hex-4-yn-1-one is sourced from PubChem (CID 116554292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).