[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate

C30H24N4O3 — CID 70154537

IUPAC[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(Cc3ccc(CN)cc3)c3ccccc23)nc2cc3ccccc3cc21
InChIInChI=1S/C30H24N4O3/c1-19(35)37-34-28-15-23-7-3-2-6-22(23)14-26(28)32-29(30(34)36)25-18-33(27-9-5-4-8-24(25)27)17-21-12-10-20(16-31)11-13-21/h2-15,18H,16-17,31H2,1H3
InChIKeyIRVWTKAZFWJLOU-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.65
Rot. Bonds5

About [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate

[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate (PubChem CID 70154537) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate.

Molecular Properties

Compound Name[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate
PubChem CID70154537
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Name[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(Cc3ccc(CN)cc3)c3ccccc23)nc2cc3ccccc3cc21
InChIInChI=1S/C30H24N4O3/c1-19(35)37-34-28-15-23-7-3-2-6-22(23)14-26(28)32-29(30(34)36)25-18-33(27-9-5-4-8-24(25)27)17-21-12-10-20(16-31)11-13-21/h2-15,18H,16-17,31H2,1H3
InChIKeyIRVWTKAZFWJLOU-UHFFFAOYSA-N
XLogP4.65
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate?
The IUPAC name of [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate (CID 70154537) is [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate.
What is the SMILES notation for [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate?
The canonical SMILES for [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate is CC(=O)On1c(=O)c(-c2cn(Cc3ccc(CN)cc3)c3ccccc23)nc2cc3ccccc3cc21.
What is the InChIKey of [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate?
The InChIKey is IRVWTKAZFWJLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-19(35)37-34-28-15-23-7-3-2-6-22(23)14-26(28)32-29(30(34)36)25-18-33(27-9-5-4-8-24(25)27)17-21-12-10-20(16-31)11-13-21/h2-15,18H,16-17,31H2,1H3.
What are the key properties of [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate?
[2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate has a molecular weight of 488.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[4-(aminomethyl)phenyl]methyl]indol-3-yl]-3-oxobenzo[g]quinoxalin-4-yl] acetate is sourced from PubChem (CID 70154537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).