3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one

C15H17NO2 — CID 3025828

IUPAC3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one
SMILESCCCCC#CC1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C15H17NO2/c1-3-4-5-8-11-15(18)12-9-6-7-10-13(12)16(2)14(15)17/h6-7,9-10,18H,3-5H2,1-2H3
InChIKeyMMVRJMDLPUVFCS-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.04
Rot. Bonds2

About 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one

3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one (PubChem CID 3025828) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one
PubChem CID3025828
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one
SMILESCCCCC#CC1(O)C(=O)N(C)c2ccccc21
InChIInChI=1S/C15H17NO2/c1-3-4-5-8-11-15(18)12-9-6-7-10-13(12)16(2)14(15)17/h6-7,9-10,18H,3-5H2,1-2H3
InChIKeyMMVRJMDLPUVFCS-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one?
The IUPAC name of 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one (CID 3025828) is 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one is CCCCC#CC1(O)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one?
The InChIKey is MMVRJMDLPUVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-4-5-8-11-15(18)12-9-6-7-10-13(12)16(2)14(15)17/h6-7,9-10,18H,3-5H2,1-2H3.
What are the key properties of 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one?
3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-3-hydroxy-1-methylindol-2-one is sourced from PubChem (CID 3025828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).