4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile

C17H15N3O — CID 107793188

IUPAC4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile
SMILESCc1cc2c(n1-c1ccc(C#N)c(C#N)c1)CCCC2O
InChIInChI=1S/C17H15N3O/c1-11-7-15-16(3-2-4-17(15)21)20(11)14-6-5-12(9-18)13(8-14)10-19/h5-8,17,21H,2-4H2,1H3
InChIKeySBTSPSBDKPQZNL-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.90
Rot. Bonds1

About 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile

4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 107793188) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile
PubChem CID107793188
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile
SMILESCc1cc2c(n1-c1ccc(C#N)c(C#N)c1)CCCC2O
InChIInChI=1S/C17H15N3O/c1-11-7-15-16(3-2-4-17(15)21)20(11)14-6-5-12(9-18)13(8-14)10-19/h5-8,17,21H,2-4H2,1H3
InChIKeySBTSPSBDKPQZNL-UHFFFAOYSA-N
XLogP2.90
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile (CID 107793188) is 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile is Cc1cc2c(n1-c1ccc(C#N)c(C#N)c1)CCCC2O.
What is the InChIKey of 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is SBTSPSBDKPQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-11-7-15-16(3-2-4-17(15)21)20(11)14-6-5-12(9-18)13(8-14)10-19/h5-8,17,21H,2-4H2,1H3.
What are the key properties of 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile?
4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107793188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).