1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile

C14H16N2O — CID 114015947

IUPAC1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
SMILESCC(C)(O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C14H16N2O/c1-14(2,17)6-8-16-7-5-12-9-11(10-15)3-4-13(12)16/h3-5,7,9,17H,6,8H2,1-2H3
InChIKeyVJXZRUIKOLOBRG-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.67
Rot. Bonds3

About 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile

1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile (PubChem CID 114015947) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
PubChem CID114015947
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile
SMILESCC(C)(O)CCn1ccc2cc(C#N)ccc21
InChIInChI=1S/C14H16N2O/c1-14(2,17)6-8-16-7-5-12-9-11(10-15)3-4-13(12)16/h3-5,7,9,17H,6,8H2,1-2H3
InChIKeyVJXZRUIKOLOBRG-UHFFFAOYSA-N
XLogP2.67
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-oxobutyl)indole-5-carbonitrile
CID 107919976
1-(2-tert-butylsulfonylethyl)indole-5-carbonitrile
CID 107920167
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-(2-methylsulfonylethyl)indole-5-carbonitrile
CID 114015955
1-(2-propan-2-ylsulfanylethyl)indole-5-carbonitrile
CID 114268853
1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
1-[2-(2-methylpropoxy)ethyl]indole-5-carbonitrile
CID 107920442
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
CID 107919718
1-[(E)-2,3-dichloroprop-2-enyl]indole-5-carbonitrile
CID 107920109
3-(5-cyanoindol-1-yl)-2-methylpropanamide
CID 107920443
1-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]indole-5-carbonitrile
CID 69489009
1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]indole-5-carbonitrile
CID 107920157

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile?
The IUPAC name of 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile (CID 114015947) is 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile is CC(C)(O)CCn1ccc2cc(C#N)ccc21.
What is the InChIKey of 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile?
The InChIKey is VJXZRUIKOLOBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,17)6-8-16-7-5-12-9-11(10-15)3-4-13(12)16/h3-5,7,9,17H,6,8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile?
1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylbutyl)indole-5-carbonitrile is sourced from PubChem (CID 114015947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).