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

C19H15N3O2 — CID 90036695

IUPAC6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H15N3O2/c20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h1-4,7-9,23H,5-6,11H2,(H,21,24)
InChIKeyNMHYMSWYYARDMY-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.42
Rot. Bonds2

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

6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90036695) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90036695
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESN#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O
InChIInChI=1S/C19H15N3O2/c20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h1-4,7-9,23H,5-6,11H2,(H,21,24)
InChIKeyNMHYMSWYYARDMY-UHFFFAOYSA-N
XLogP2.42
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90036695) is 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is N#Cc1cc(-c2ccc(CO)cc2)c2c(c1)cc1n2CCNC1=O.
What is the InChIKey of 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is NMHYMSWYYARDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c20-10-13-7-15-9-17-19(24)21-5-6-22(17)18(15)16(8-13)14-3-1-12(11-23)2-4-14/h1-4,7-9,23H,5-6,11H2,(H,21,24).
What are the key properties of 6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
6-[4-(hydroxymethyl)phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 317.35 g/mol, XLogP of 2.42, 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]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90036695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).