3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one

C16H21NO2 — CID 122371977

IUPAC3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
SMILESC=CC(C)(C)C1(O)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C16H21NO2/c1-6-15(4,5)16(19)12-9-7-8-10-13(12)17(11(2)3)14(16)18/h6-11,19H,1H2,2-5H3
InChIKeyLEDMRYFSOXFCTC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.84
Rot. Bonds3

About 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one

3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one (PubChem CID 122371977) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
PubChem CID122371977
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
SMILESC=CC(C)(C)C1(O)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C16H21NO2/c1-6-15(4,5)16(19)12-9-7-8-10-13(12)17(11(2)3)14(16)18/h6-11,19H,1H2,2-5H3
InChIKeyLEDMRYFSOXFCTC-UHFFFAOYSA-N
XLogP2.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 957833
3-methyl-1-propan-2-yl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102133533
(3S)-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1-propan-2-ylindol-2-one
CID 1075400
2,2,2-trifluoro-N-[(3S)-2-oxo-1-propan-2-yl-3-(trifluoromethyl)indol-3-yl]acetamide
CID 7014768
1-propan-2-ylspiro[indole-3,4'-piperidine]-2-one
CID 69193884
3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 5182435
(3R)-3-(5-amino-3-methyl-1,2-oxazol-4-yl)-3-hydroxy-1-propan-2-ylindol-2-one
CID 2396940
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
(3R)-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 7281024
1,3,4,4-tetra(propan-2-yl)quinazolin-2-one
CID 18685234
(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 7281029
3-(2-methylbut-3-en-2-yloxy)-1-propan-2-yl-3H-indol-2-one
CID 122371979

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one?
The IUPAC name of 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one (CID 122371977) is 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one?
The canonical SMILES for 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one is C=CC(C)(C)C1(O)C(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one?
The InChIKey is LEDMRYFSOXFCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-6-15(4,5)16(19)12-9-7-8-10-13(12)17(11(2)3)14(16)18/h6-11,19H,1H2,2-5H3.
What are the key properties of 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one?
3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one has a molecular weight of 259.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one is sourced from PubChem (CID 122371977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).