1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile

C27H26N4O2 — CID 158263039

IUPAC1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(C#N)cn(C3CCC3)c2c1.N#Cc1cn(C2CCC2)c2cc(O)ccc12
InChIInChI=1S/C14H14N2O.C13H12N2O/c1-17-12-5-6-13-10(8-15)9-16(14(13)7-12)11-3-2-4-11;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13/h5-7,9,11H,2-4H2,1H3;4-6,8,10,16H,1-3H2
InChIKeyGICMOYNHVNHOKR-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.19
Rot. Bonds3

About 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile

1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile (PubChem CID 158263039) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
PubChem CID158263039
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
SMILESCOc1ccc2c(C#N)cn(C3CCC3)c2c1.N#Cc1cn(C2CCC2)c2cc(O)ccc12
InChIInChI=1S/C14H14N2O.C13H12N2O/c1-17-12-5-6-13-10(8-15)9-16(14(13)7-12)11-3-2-4-11;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13/h5-7,9,11H,2-4H2,1H3;4-6,8,10,16H,1-3H2
InChIKeyGICMOYNHVNHOKR-UHFFFAOYSA-N
XLogP6.19
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile (CID 158263039) is 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile is COc1ccc2c(C#N)cn(C3CCC3)c2c1.N#Cc1cn(C2CCC2)c2cc(O)ccc12.
What is the InChIKey of 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile?
The InChIKey is GICMOYNHVNHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C13H12N2O/c1-17-12-5-6-13-10(8-15)9-16(14(13)7-12)11-3-2-4-11;14-7-9-8-15(10-2-1-3-10)13-6-11(16)4-5-12(9)13/h5-7,9,11H,2-4H2,1H3;4-6,8,10,16H,1-3H2.
What are the key properties of 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile?
1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile is sourced from PubChem (CID 158263039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).