3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one

C28H24N6O — CID 18419285

IUPAC3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
SMILESCc1nc2cc3nc(-c4cn(Cc5ccc(CN)cc5)c5ccccc45)c(=O)[nH]c3cc2nc1C
InChIInChI=1S/C28H24N6O/c1-16-17(2)31-23-12-25-24(11-22(23)30-16)32-27(28(35)33-25)21-15-34(26-6-4-3-5-20(21)26)14-19-9-7-18(13-29)8-10-19/h3-12,15H,13-14,29H2,1-2H3,(H,33,35)
InChIKeyJGUJEWCJQNUARU-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.61
Rot. Bonds4

About 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one

3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one (PubChem CID 18419285) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one.

Molecular Properties

Compound Name3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
PubChem CID18419285
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one
SMILESCc1nc2cc3nc(-c4cn(Cc5ccc(CN)cc5)c5ccccc45)c(=O)[nH]c3cc2nc1C
InChIInChI=1S/C28H24N6O/c1-16-17(2)31-23-12-25-24(11-22(23)30-16)32-27(28(35)33-25)21-15-34(26-6-4-3-5-20(21)26)14-19-9-7-18(13-29)8-10-19/h3-12,15H,13-14,29H2,1-2H3,(H,33,35)
InChIKeyJGUJEWCJQNUARU-UHFFFAOYSA-N
XLogP4.61
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The IUPAC name of 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one (CID 18419285) is 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one.
What is the SMILES notation for 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The canonical SMILES for 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one is Cc1nc2cc3nc(-c4cn(Cc5ccc(CN)cc5)c5ccccc45)c(=O)[nH]c3cc2nc1C.
What is the InChIKey of 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
The InChIKey is JGUJEWCJQNUARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-16-17(2)31-23-12-25-24(11-22(23)30-16)32-27(28(35)33-25)21-15-34(26-6-4-3-5-20(21)26)14-19-9-7-18(13-29)8-10-19/h3-12,15H,13-14,29H2,1-2H3,(H,33,35).
What are the key properties of 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one?
3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one has a molecular weight of 460.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-7,8-dimethyl-1H-pyrazino[2,3-g]quinoxalin-2-one is sourced from PubChem (CID 18419285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).