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

C14H18N2O — CID 79132572

IUPAC3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
SMILESCN1CCc2cc(C(O)C(C)(C)C#N)ccc21
InChIInChI=1S/C14H18N2O/c1-14(2,9-15)13(17)11-4-5-12-10(8-11)6-7-16(12)3/h4-5,8,13,17H,6-7H2,1-3H3
InChIKeyXDHGOUOWJGEEGJ-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.26
Rot. Bonds2

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

3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile (PubChem CID 79132572) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
PubChem CID79132572
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
SMILESCN1CCc2cc(C(O)C(C)(C)C#N)ccc21
InChIInChI=1S/C14H18N2O/c1-14(2,9-15)13(17)11-4-5-12-10(8-11)6-7-16(12)3/h4-5,8,13,17H,6-7H2,1-3H3
InChIKeyXDHGOUOWJGEEGJ-UHFFFAOYSA-N
XLogP2.26
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.26
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-hydroxy-2-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 79132691
1-[hydroxy-(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 79133137
cyclopentyl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63900130
(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 51675076
3-amino-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138292
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 90582117
4-methoxy-4-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)pentan-1-ol
CID 103035119
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 129373617
2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile
CID 116997085
3-amino-2-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138006
furan-3-yl-(1-methyl-2,3-dihydroindol-5-yl)methanol
CID 63948147
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 90582123

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The IUPAC name of 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile (CID 79132572) is 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile is CN1CCc2cc(C(O)C(C)(C)C#N)ccc21.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
The InChIKey is XDHGOUOWJGEEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-14(2,9-15)13(17)11-4-5-12-10(8-11)6-7-16(12)3/h4-5,8,13,17H,6-7H2,1-3H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile?
3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-3-(1-methyl-2,3-dihydroindol-5-yl)propanenitrile is sourced from PubChem (CID 79132572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).