5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

C17H15BrClNO — CID 174539863

IUPAC5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C17H15BrClNO/c1-11-6-14(18)7-13-9-20(16(10-21)17(11)13)8-12-2-4-15(19)5-3-12/h2-7,10,16H,8-9H2,1H3
InChIKeyPGWRTPRFICXIOD-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.67
Rot. Bonds3

About 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde

5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539863) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539863
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1cc(Br)cc2c1C(C=O)N(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C17H15BrClNO/c1-11-6-14(18)7-13-9-20(16(10-21)17(11)13)8-12-2-4-15(19)5-3-12/h2-7,10,16H,8-9H2,1H3
InChIKeyPGWRTPRFICXIOD-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
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
5-Bromo-7-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174539930
2-[(4-Chlorophenyl)methyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174539995
5-Bromo-7-methyl-2-(4-chloro-benzyl)-2,3-dihydro-isoindol-1-one
CID 11681837
5-bromo-2-[(4-chloro-2-methylphenyl)methyl]-7-methyl-3H-isoindol-1-one
CID 57949347
5-bromo-2-[(1S)-1-(4-chlorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 57949653
5-bromo-2-[(1R)-1-(4-chlorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 57949767
5-bromo-2-[1-(4-chlorophenyl)ethyl]-7-methyl-3H-isoindol-1-one
CID 76655531

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde (CID 174539863) is 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is Cc1cc(Br)cc2c1C(C=O)N(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is PGWRTPRFICXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-11-6-14(18)7-13-9-20(16(10-21)17(11)13)8-12-2-4-15(19)5-3-12/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde?
5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 364.67 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chlorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).