6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione

C16H15NO3 — CID 123642276

IUPAC6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione
SMILESC#CCCC1CC(=O)CC2(O1)C(=O)Nc1ccccc12
InChIInChI=1S/C16H15NO3/c1-2-3-6-12-9-11(18)10-16(20-12)13-7-4-5-8-14(13)17-15(16)19/h1,4-5,7-8,12H,3,6,9-10H2,(H,17,19)
InChIKeyWVUJUKPXHBQIRL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.00
Rot. Bonds2

About 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione

6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione (PubChem CID 123642276) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione.

Molecular Properties

Compound Name6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione
PubChem CID123642276
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione
SMILESC#CCCC1CC(=O)CC2(O1)C(=O)Nc1ccccc12
InChIInChI=1S/C16H15NO3/c1-2-3-6-12-9-11(18)10-16(20-12)13-7-4-5-8-14(13)17-15(16)19/h1,4-5,7-8,12H,3,6,9-10H2,(H,17,19)
InChIKeyWVUJUKPXHBQIRL-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6'R)-6'-(3-chloropropyl)spiro[1H-indole-3,2'-oxane]-2,4'-dione
CID 135305780
(6'S)-6'-[2-(1,3-dioxoisoindol-2-yl)ethyl]spiro[1H-indole-3,2'-oxane]-2,4'-dione
CID 135305783
(4'R,6'S)-4'-hydroxy-4'-prop-2-enyl-6'-propylspiro[1H-indole-3,2'-oxane]-2-one
CID 118340195
4'-hydroxy-6'-propylspiro[1H-indole-3,2'-oxane]-2-one
CID 123548047
(1'R,3R)-1'-methylspiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
CID 139218215
(2S,6S)-2,3-dimethylspiro[1,3-oxazinane-6,3'-1H-indole]-2'-one
CID 162959161
(1'S,3R)-1'-(phenylmethoxymethyl)spiro[1H-indole-3,3'-4,5,6,7-tetrahydro-1H-cyclopenta[c]pyran]-2-one
CID 139218217
spiro[1H-indole-3,2'-3,4-dihydrochromene]-2-one
CID 166063555
(3S)-4'-(4-chlorophenyl)spiro[1H-indole-3,2'-3H-pyran]-2,6'-dione
CID 122221121
4-butylspiro[1,3-dioxane-2,3'-1H-indole]-2'-one
CID 91307632
spiro[1H-indole-3,8'-3,7-dihydro-2H-furo[3,2-h][1,4]benzodioxine]-2-one
CID 90146106
5-[(6-but-3-ynylpyrimidin-4-yl)amino]spiro[1,3-dihydroindene-2,3'-1H-indole]-2'-one
CID 143808285

Frequently Asked Questions

What is the IUPAC name of 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione?
The IUPAC name of 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione (CID 123642276) is 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione.
What is the SMILES notation for 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione?
The canonical SMILES for 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione is C#CCCC1CC(=O)CC2(O1)C(=O)Nc1ccccc12.
What is the InChIKey of 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione?
The InChIKey is WVUJUKPXHBQIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-3-6-12-9-11(18)10-16(20-12)13-7-4-5-8-14(13)17-15(16)19/h1,4-5,7-8,12H,3,6,9-10H2,(H,17,19).
What are the key properties of 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione?
6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione has a molecular weight of 269.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-but-3-ynylspiro[1H-indole-3,2'-oxane]-2,4'-dione is sourced from PubChem (CID 123642276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).