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

C59H48N10O7 — CID 90035992

IUPAC6-[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
SMILESCOc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.Cc1c2n(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/2C20H17N3O2.C19H14N4O3/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;1-12-16-8-14(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/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);2-5,8-9,24H,6-7,11H2,1H3,(H,22,25);2-5,8-9H,6-7H2,1H3,(H,21,24)
InChIKeyUNPLVPJOXPVSEM-UHFFFAOYSA-N
MW1009.10 g/mol
LogP9.19
Rot. Bonds6

About 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

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 (PubChem CID 90035992) has the molecular formula C59H48N10O7 and a molecular weight of 1009.10 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;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.

Molecular Properties

Compound Name6-[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
PubChem CID90035992
Molecular FormulaC59H48N10O7
Molecular Weight1009.10 g/mol
Exact Mass1008.37
IUPAC Name6-[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
SMILESCOc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.Cc1c2n(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/2C20H17N3O2.C19H14N4O3/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;1-12-16-8-14(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/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);2-5,8-9,24H,6-7,11H2,1H3,(H,22,25);2-5,8-9H,6-7H2,1H3,(H,21,24)
InChIKeyUNPLVPJOXPVSEM-UHFFFAOYSA-N
XLogP9.19
TPSA246.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.10
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 with MolForge

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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;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?
The IUPAC name of 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) is 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.
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;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?
The canonical SMILES for 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 is COc1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.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;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?
The InChIKey is UNPLVPJOXPVSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H17N3O2.C19H14N4O3/c1-25-16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17;1-12-16-8-14(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/h3-6,9-11H,2,7-8H2,1H3,(H,22,24);2-5,8-9,24H,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;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?
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 has a molecular weight of 1009.10 g/mol, XLogP of 9.19, 6 rotatable bonds, 4 hydrogen bond donors, and 13 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;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 is sourced from PubChem (CID 90035992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).