3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile

C13H16N2O — CID 79132691

IUPAC3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
SMILESCC(C#N)C(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C13H16N2O/c1-9(8-14)13(16)11-3-4-12-10(7-11)5-6-15(12)2/h3-4,7,9,13,16H,5-6H2,1-2H3
InChIKeyHIJBNEZBYSSYGF-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.87
Rot. Bonds2

About 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile

3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile (PubChem CID 79132691) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
PubChem CID79132691
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
SMILESCC(C#N)C(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C13H16N2O/c1-9(8-14)13(16)11-3-4-12-10(7-11)5-6-15(12)2/h3-4,7,9,13,16H,5-6H2,1-2H3
InChIKeyHIJBNEZBYSSYGF-UHFFFAOYSA-N
XLogP1.87
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138006
3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 79132572
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 79133137
1-(1-methyl-2,3-dihydroindol-5-yl)-2-propan-2-yloxyethanol
CID 79567530
3-amino-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138292
cyclopentyl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63900130
furan-3-yl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63948147
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-methylpropanamide
CID 90582111
2-(1-methyl-2,3-dihydroindol-5-yl)-2-(propan-2-ylamino)acetamide
CID 62095835
2-(2-methylanilino)-2-(1-methyl-2,3-dihydroindol-5-yl)acetonitrile
CID 62097595

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The IUPAC name of 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile (CID 79132691) is 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The canonical SMILES for 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile is CC(C#N)C(O)c1ccc2c(c1)CCN2C.
What is the InChIKey of 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The InChIKey is HIJBNEZBYSSYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(8-14)13(16)11-3-4-12-10(7-11)5-6-15(12)2/h3-4,7,9,13,16H,5-6H2,1-2H3.
What are the key properties of 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile has a molecular weight of 216.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile is sourced from PubChem (CID 79132691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).