acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one

C33H32N4O3 — CID 18419082

IUPACacetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4ccccc4cc3[nH]c2=O)c2ccccc21
InChIInChI=1S/C31H28N4O.C2H4O2/c32-16-8-9-17-35-27-15-7-6-14-24(27)29(28(35)18-21-10-2-1-3-11-21)30-31(36)34-26-20-23-13-5-4-12-22(23)19-25(26)33-30;1-2(3)4/h1-7,10-15,19-20H,8-9,16-18,32H2,(H,34,36);1H3,(H,3,4)
InChIKeyUMIYHZCNTAZSMO-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.12
Rot. Bonds7

About acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one

acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one (PubChem CID 18419082) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one.

Molecular Properties

Compound Nameacetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one
PubChem CID18419082
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Nameacetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one
SMILESCC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4ccccc4cc3[nH]c2=O)c2ccccc21
InChIInChI=1S/C31H28N4O.C2H4O2/c32-16-8-9-17-35-27-15-7-6-14-24(27)29(28(35)18-21-10-2-1-3-11-21)30-31(36)34-26-20-23-13-5-4-12-22(23)19-25(26)33-30;1-2(3)4/h1-7,10-15,19-20H,8-9,16-18,32H2,(H,34,36);1H3,(H,3,4)
InChIKeyUMIYHZCNTAZSMO-UHFFFAOYSA-N
XLogP6.12
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The IUPAC name of acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one (CID 18419082) is acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one.
What is the SMILES notation for acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The canonical SMILES for acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one is CC(=O)O.NCCCCn1c(Cc2ccccc2)c(-c2nc3cc4ccccc4cc3[nH]c2=O)c2ccccc21.
What is the InChIKey of acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one?
The InChIKey is UMIYHZCNTAZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O.C2H4O2/c32-16-8-9-17-35-27-15-7-6-14-24(27)29(28(35)18-21-10-2-1-3-11-21)30-31(36)34-26-20-23-13-5-4-12-22(23)19-25(26)33-30;1-2(3)4/h1-7,10-15,19-20H,8-9,16-18,32H2,(H,34,36);1H3,(H,3,4).
What are the key properties of acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one?
acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one has a molecular weight of 532.64 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-1H-benzo[g]quinoxalin-2-one is sourced from PubChem (CID 18419082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).