2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C25H19ClN4O2 — CID 174594817

IUPAC2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESNc1cccc2nc(CN3Cc4ccccc4C3C(=O)C=O)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H19ClN4O2/c26-18-9-4-3-8-17(18)23-21(28-20-11-5-10-19(27)24(20)29-23)13-30-12-15-6-1-2-7-16(15)25(30)22(32)14-31/h1-11,14,25H,12-13,27H2
InChIKeyPHXYKQDWOBOCBI-UHFFFAOYSA-N
MW442.91 g/mol
LogP4.36
Rot. Bonds5

About 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174594817) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174594817
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC Name2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESNc1cccc2nc(CN3Cc4ccccc4C3C(=O)C=O)c(-c3ccccc3Cl)nc12
InChIInChI=1S/C25H19ClN4O2/c26-18-9-4-3-8-17(18)23-21(28-20-11-5-10-19(27)24(20)29-23)13-30-12-15-6-1-2-7-16(15)25(30)22(32)14-31/h1-11,14,25H,12-13,27H2
InChIKeyPHXYKQDWOBOCBI-UHFFFAOYSA-N
XLogP4.36
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174982378
2-[2-(3-chloro-2-hydroxypropyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175112071
2-[2-[[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174754746
2-oxo-2-[2-[[2-piperidin-1-yl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174837040
2-[2-(2-ethenoxyethyl)-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 175239330
1-[[3-(2-chlorophenyl)-5-fluoroquinoxalin-2-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 25096288
2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane
CID 145483294
2-[2-[4-(aminomethyl)-2,6-dibromophenyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174816183
1-[[3-(2-chlorophenyl)-8-fluoroquinoxalin-2-yl]methyl]-3-(iodomethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 69089077
2-(1,3-diethyl-2,4-dihydroquinazolin-4-yl)-2-oxoacetaldehyde
CID 174395601
potassium;2-(bromomethyl)-3-(2-chlorophenyl)-5-nitroquinoxaline;3-(bromomethyl)-2-(2-chlorophenyl)-5-nitroquinoxaline;2-[[3-(2-chlorophenyl)-5-nitroquinoxalin-2-yl]methyl]isoindole-1,3-dione;2-[[3-(2-chlorophenyl)-8-nitroquinoxalin-2-yl]methyl]isoindole-1,3-dione;isoindol-2-ide-1,3-dione
CID 161336054
2-(7-chloro-1-cyclopropylbenzimidazol-2-yl)aniline
CID 60785913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174594817) is 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is Nc1cccc2nc(CN3Cc4ccccc4C3C(=O)C=O)c(-c3ccccc3Cl)nc12.
What is the InChIKey of 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is PHXYKQDWOBOCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c26-18-9-4-3-8-17(18)23-21(28-20-11-5-10-19(27)24(20)29-23)13-30-12-15-6-1-2-7-16(15)25(30)22(32)14-31/h1-11,14,25H,12-13,27H2.
What are the key properties of 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 442.91 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-3-(2-chlorophenyl)quinoxalin-2-yl]methyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174594817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).