2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

C18H16BrNO2 — CID 174722966

IUPAC2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESC[C@@H](c1ccc(Br)cc1)N1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C18H16BrNO2/c1-12(13-6-8-15(19)9-7-13)20-10-14-4-2-3-5-16(14)18(20)17(22)11-21/h2-9,11-12,18H,10H2,1H3/t12-,18?/m0/s1
InChIKeyVJBHQRRIGFAJAN-RSXQAXDFSA-N
MW358.24 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde

2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (PubChem CID 174722966) has the molecular formula C18H16BrNO2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
PubChem CID174722966
Molecular FormulaC18H16BrNO2
Molecular Weight358.24 g/mol
Exact Mass357.04
IUPAC Name2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
SMILESC[C@@H](c1ccc(Br)cc1)N1Cc2ccccc2C1C(=O)C=O
InChIInChI=1S/C18H16BrNO2/c1-12(13-6-8-15(19)9-7-13)20-10-14-4-2-3-5-16(14)18(20)17(22)11-21/h2-9,11-12,18H,10H2,1H3/t12-,18?/m0/s1
InChIKeyVJBHQRRIGFAJAN-RSXQAXDFSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
4-Acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one
CID 91562273
6-Bromo-2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050557
6-Bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174050821
6-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442587
5-Bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174456447
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870
5-Bromo-2-[(4-fluoro-3-methylphenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539929
2-Oxo-2-[2-[[4-(3,3,3-trifluoroprop-1-enyl)phenyl]methyl]-1,3-dihydroisoindol-1-yl]acetaldehyde
CID 174718140
2-[2-[3-(4-Fluorophenyl)cyclobutyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde
CID 174738752
1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde
CID 174770898

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde (CID 174722966) is 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is C[C@@H](c1ccc(Br)cc1)N1Cc2ccccc2C1C(=O)C=O.
What is the InChIKey of 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
The InChIKey is VJBHQRRIGFAJAN-RSXQAXDFSA-N. The full InChI is InChI=1S/C18H16BrNO2/c1-12(13-6-8-15(19)9-7-13)20-10-14-4-2-3-5-16(14)18(20)17(22)11-21/h2-9,11-12,18H,10H2,1H3/t12-,18?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde?
2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde has a molecular weight of 358.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-(4-bromophenyl)ethyl]-1,3-dihydroisoindol-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174722966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).