acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one

C30H26N4O3 — CID 18418948

IUPACacetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one
SMILESCC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5ccccc5cc4[nH]c3=O)c3ccccc32)c1
InChIInChI=1S/C28H22N4O.C2H4O2/c29-15-18-6-5-7-19(12-18)16-32-17-23(22-10-3-4-11-26(22)32)27-28(33)31-25-14-21-9-2-1-8-20(21)13-24(25)30-27;1-2(3)4/h1-14,17H,15-16,29H2,(H,31,33);1H3,(H,3,4)
InChIKeyQTOMIWFJHWTPDW-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.30
Rot. Bonds4

About acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one

acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one (PubChem CID 18418948) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one
PubChem CID18418948
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Nameacetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one
SMILESCC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5ccccc5cc4[nH]c3=O)c3ccccc32)c1
InChIInChI=1S/C28H22N4O.C2H4O2/c29-15-18-6-5-7-19(12-18)16-32-17-23(22-10-3-4-11-26(22)32)27-28(33)31-25-14-21-9-2-1-8-20(21)13-24(25)30-27;1-2(3)4/h1-14,17H,15-16,29H2,(H,31,33);1H3,(H,3,4)
InChIKeyQTOMIWFJHWTPDW-UHFFFAOYSA-N
XLogP5.30
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The IUPAC name of acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one (CID 18418948) is acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one is CC(=O)O.NCc1cccc(Cn2cc(-c3nc4cc5ccccc5cc4[nH]c3=O)c3ccccc32)c1.
What is the InChIKey of acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The InChIKey is QTOMIWFJHWTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O.C2H4O2/c29-15-18-6-5-7-19(12-18)16-32-17-23(22-10-3-4-11-26(22)32)27-28(33)31-25-14-21-9-2-1-8-20(21)13-24(25)30-27;1-2(3)4/h1-14,17H,15-16,29H2,(H,31,33);1H3,(H,3,4).
What are the key properties of acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one?
acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one has a molecular weight of 490.56 g/mol, XLogP of 5.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[1-[[3-(aminomethyl)phenyl]methyl]indol-3-yl]-1H-benzo[g]quinoxalin-2-one is sourced from PubChem (CID 18418948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).