2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal

C18H16Cl2INO — CID 138510979

IUPAC2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal
SMILESC[C@H]1c2cccc(I)c2CN1CC(C=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2INO/c1-11-13-4-2-7-17(21)14(13)9-22(11)8-12(10-23)18-15(19)5-3-6-16(18)20/h2-7,10-12H,8-9H2,1H3/t11-,12?/m0/s1
InChIKeyGMUGTDRLYKULNY-PXYINDEMSA-N
MW460.14 g/mol
LogP5.46
Rot. Bonds4

About 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal

2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal (PubChem CID 138510979) has the molecular formula C18H16Cl2INO and a molecular weight of 460.14 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal
PubChem CID138510979
Molecular FormulaC18H16Cl2INO
Molecular Weight460.14 g/mol
Exact Mass458.97
IUPAC Name2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal
SMILESC[C@H]1c2cccc(I)c2CN1CC(C=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H16Cl2INO/c1-11-13-4-2-7-17(21)14(13)9-22(11)8-12(10-23)18-15(19)5-3-6-16(18)20/h2-7,10-12H,8-9H2,1H3/t11-,12?/m0/s1
InChIKeyGMUGTDRLYKULNY-PXYINDEMSA-N
XLogP5.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.14
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal?
The IUPAC name of 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal (CID 138510979) is 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal?
The canonical SMILES for 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal is C[C@H]1c2cccc(I)c2CN1CC(C=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal?
The InChIKey is GMUGTDRLYKULNY-PXYINDEMSA-N. The full InChI is InChI=1S/C18H16Cl2INO/c1-11-13-4-2-7-17(21)14(13)9-22(11)8-12(10-23)18-15(19)5-3-6-16(18)20/h2-7,10-12H,8-9H2,1H3/t11-,12?/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal?
2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal has a molecular weight of 460.14 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-3-[(1S)-4-iodo-1-methyl-1,3-dihydroisoindol-2-yl]propanal is sourced from PubChem (CID 138510979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).