1-(1H-indol-3-yl)but-3-yn-2-one

C12H9NO — CID 175799304

IUPAC1-(1H-indol-3-yl)but-3-yn-2-one
SMILESC#CC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H9NO/c1-2-10(14)7-9-8-13-12-6-4-3-5-11(9)12/h1,3-6,8,13H,7H2
InChIKeyLWEIPMFFGGSFGZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.91
Rot. Bonds2

About 1-(1H-indol-3-yl)but-3-yn-2-one

1-(1H-indol-3-yl)but-3-yn-2-one (PubChem CID 175799304) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)but-3-yn-2-one.

Molecular Properties

Compound Name1-(1H-indol-3-yl)but-3-yn-2-one
PubChem CID175799304
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name1-(1H-indol-3-yl)but-3-yn-2-one
SMILESC#CC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H9NO/c1-2-10(14)7-9-8-13-12-6-4-3-5-11(9)12/h1,3-6,8,13H,7H2
InChIKeyLWEIPMFFGGSFGZ-UHFFFAOYSA-N
XLogP1.91
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chloro 2-(1H-indol-3-yl)acetate
CID 174694401
CID 87710053
CID 87710053
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
1-(1H-indol-3-yl)-4-thiophen-2-ylbut-3-yn-2-one
CID 175799415
N-but-3-yn-2-yl-2-(1H-indol-3-yl)acetamide
CID 114389821
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate
CID 174291887
N-hex-5-ynyl-2-(1H-indol-3-yl)acetamide
CID 113256112
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
CID 88799514

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)but-3-yn-2-one?
The IUPAC name of 1-(1H-indol-3-yl)but-3-yn-2-one (CID 175799304) is 1-(1H-indol-3-yl)but-3-yn-2-one.
What is the SMILES notation for 1-(1H-indol-3-yl)but-3-yn-2-one?
The canonical SMILES for 1-(1H-indol-3-yl)but-3-yn-2-one is C#CC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)but-3-yn-2-one?
The InChIKey is LWEIPMFFGGSFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO/c1-2-10(14)7-9-8-13-12-6-4-3-5-11(9)12/h1,3-6,8,13H,7H2.
What are the key properties of 1-(1H-indol-3-yl)but-3-yn-2-one?
1-(1H-indol-3-yl)but-3-yn-2-one has a molecular weight of 183.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)but-3-yn-2-one is sourced from PubChem (CID 175799304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).