6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C20H17N3O2 — CID 90035995

IUPAC6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C20H17N3O2/c1-12-16-8-14(10-21)9-17(15-4-2-13(11-24)3-5-15)19(16)23-7-6-22-20(25)18(12)23/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25)
InChIKeyQRNHJJKJORJUOW-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.72
Rot. Bonds2

About 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90035995) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90035995
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C20H17N3O2/c1-12-16-8-14(10-21)9-17(15-4-2-13(11-24)3-5-15)19(16)23-7-6-22-20(25)18(12)23/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25)
InChIKeyQRNHJJKJORJUOW-UHFFFAOYSA-N
XLogP2.72
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-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 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90035995) is 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is Cc1c2n(c3c(-c4ccc(CO)cc4)cc(C#N)cc13)CCNC2=O.
What is the InChIKey of 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is QRNHJJKJORJUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-12-16-8-14(10-21)9-17(15-4-2-13(11-24)3-5-15)19(16)23-7-6-22-20(25)18(12)23/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25).
What are the key properties of 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90035995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).