[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate

C35H32N4O3 — CID 67610228

IUPAC[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C35H32N4O3/c1-24(40)42-39-31-23-27(26-14-6-3-7-15-26)18-19-29(31)37-34(35(39)41)33-28-16-8-9-17-30(28)38(21-11-10-20-36)32(33)22-25-12-4-2-5-13-25/h2-9,12-19,23H,10-11,20-22,36H2,1H3
InChIKeyRYJIHRXSJNHDST-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.99
Rot. Bonds9

About [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate

[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate (PubChem CID 67610228) has the molecular formula C35H32N4O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate.

Molecular Properties

Compound Name[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate
PubChem CID67610228
Molecular FormulaC35H32N4O3
Molecular Weight556.67 g/mol
Exact Mass556.25
IUPAC Name[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C35H32N4O3/c1-24(40)42-39-31-23-27(26-14-6-3-7-15-26)18-19-29(31)37-34(35(39)41)33-28-16-8-9-17-30(28)38(21-11-10-20-36)32(33)22-25-12-4-2-5-13-25/h2-9,12-19,23H,10-11,20-22,36H2,1H3
InChIKeyRYJIHRXSJNHDST-UHFFFAOYSA-N
XLogP5.99
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate?
The IUPAC name of [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate (CID 67610228) is [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate.
What is the SMILES notation for [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate?
The canonical SMILES for [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate is CC(=O)On1c(=O)c(-c2c(Cc3ccccc3)n(CCCCN)c3ccccc23)nc2ccc(-c3ccccc3)cc21.
What is the InChIKey of [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate?
The InChIKey is RYJIHRXSJNHDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3/c1-24(40)42-39-31-23-27(26-14-6-3-7-15-26)18-19-29(31)37-34(35(39)41)33-28-16-8-9-17-30(28)38(21-11-10-20-36)32(33)22-25-12-4-2-5-13-25/h2-9,12-19,23H,10-11,20-22,36H2,1H3.
What are the key properties of [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate?
[3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate has a molecular weight of 556.67 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-aminobutyl)-2-benzylindol-3-yl]-2-oxo-7-phenylquinoxalin-1-yl] acetate is sourced from PubChem (CID 67610228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).