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

C39H31N7O5 — CID 158721483

IUPAC6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(C#N)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc([N+](=O)[O-])cc4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C20H17N3O2.C19H14N4O3/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;1-11-15-8-12(10-20)9-16(13-2-4-14(5-3-13)23(25)26)18(15)22-7-6-21-19(24)17(11)22/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25);2-5,8-9H,6-7H2,1H3,(H,21,24)
InChIKeyIJYXPVMMTNQGTI-UHFFFAOYSA-N
MW677.72 g/mol
LogP5.86
Rot. Bonds4

About 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 158721483) has the molecular formula C39H31N7O5 and a molecular weight of 677.72 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;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID158721483
Molecular FormulaC39H31N7O5
Molecular Weight677.72 g/mol
Exact Mass677.24
IUPAC Name6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(CO)cc4)cc(C#N)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc([N+](=O)[O-])cc4)cc(C#N)cc13)CCNC2=O
InChIInChI=1S/C20H17N3O2.C19H14N4O3/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;1-11-15-8-12(10-20)9-16(13-2-4-14(5-3-13)23(25)26)18(15)22-7-6-21-19(24)17(11)22/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25);2-5,8-9H,6-7H2,1H3,(H,21,24)
InChIKeyIJYXPVMMTNQGTI-UHFFFAOYSA-N
XLogP5.86
TPSA179.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.72
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4-[2-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52918347
(S)-4'-((2,3-Dimethyl-5-((1-(4-nitrophenyl)ethyl)carbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074633
4-[2-[[2,3-Dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71075028
4-[2-[[2,3-Dimethyl-5-[1-(4-nitrophenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]-2-ethylbenzoic acid
CID 71091036
2-[4-[[2-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71099337
6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035992
6-[4-(Hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035995
8-chloro-6-(3-chlorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(dimethylamino)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-chloro-6-[4-(hydroxymethyl)phenyl]-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 90036272
6-(4-tert-butylphenyl)-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
CID 90036694
6-[4-(Hydroxymethyl)-phenyl]-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036695

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;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 158721483) is 6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-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.Cc1c2n(c3c(-c4ccc([N+](=O)[O-])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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is IJYXPVMMTNQGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2.C19H14N4O3/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;1-11-15-8-12(10-20)9-16(13-2-4-14(5-3-13)23(25)26)18(15)22-7-6-21-19(24)17(11)22/h2-5,8-9,24H,6-7,11H2,1H3,(H,22,25);2-5,8-9H,6-7H2,1H3,(H,21,24).
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;10-methyl-6-(4-nitrophenyl)-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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 677.72 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 158721483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).