[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate

C34H30N4O4 — CID 67610267

IUPAC[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(OCc4ccccc4)cc23)nc2c(-c3ccccc3)cccc21
InChIInChI=1S/C34H30N4O4/c1-23(39)42-38-31-15-8-14-27(25-12-6-3-7-13-25)32(31)36-33(34(38)40)29-21-37(19-9-18-35)30-17-16-26(20-28(29)30)41-22-24-10-4-2-5-11-24/h2-8,10-17,20-21H,9,18-19,22,35H2,1H3
InChIKeyFFGIBVBZUWLOSR-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.59
Rot. Bonds9

About [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate

[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate (PubChem CID 67610267) has the molecular formula C34H30N4O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate.

Molecular Properties

Compound Name[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
PubChem CID67610267
Molecular FormulaC34H30N4O4
Molecular Weight558.64 g/mol
Exact Mass558.23
IUPAC Name[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate
SMILESCC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(OCc4ccccc4)cc23)nc2c(-c3ccccc3)cccc21
InChIInChI=1S/C34H30N4O4/c1-23(39)42-38-31-15-8-14-27(25-12-6-3-7-13-25)32(31)36-33(34(38)40)29-21-37(19-9-18-35)30-17-16-26(20-28(29)30)41-22-24-10-4-2-5-11-24/h2-8,10-17,20-21H,9,18-19,22,35H2,1H3
InChIKeyFFGIBVBZUWLOSR-UHFFFAOYSA-N
XLogP5.59
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate?
The IUPAC name of [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate (CID 67610267) is [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate.
What is the SMILES notation for [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate?
The canonical SMILES for [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate is CC(=O)On1c(=O)c(-c2cn(CCCN)c3ccc(OCc4ccccc4)cc23)nc2c(-c3ccccc3)cccc21.
What is the InChIKey of [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate?
The InChIKey is FFGIBVBZUWLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O4/c1-23(39)42-38-31-15-8-14-27(25-12-6-3-7-13-25)32(31)36-33(34(38)40)29-21-37(19-9-18-35)30-17-16-26(20-28(29)30)41-22-24-10-4-2-5-11-24/h2-8,10-17,20-21H,9,18-19,22,35H2,1H3.
What are the key properties of [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate?
[3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate has a molecular weight of 558.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-aminopropyl)-5-phenylmethoxyindol-3-yl]-2-oxo-5-phenylquinoxalin-1-yl] acetate is sourced from PubChem (CID 67610267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).