4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione

C17H15IN2O2 — CID 70279116

IUPAC4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione
SMILESCc1ncccc1CCCN1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C17H15IN2O2/c1-11-12(5-3-9-19-11)6-4-10-20-16(21)13-7-2-8-14(18)15(13)17(20)22/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyRICXONQHUGYFEL-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.22
Rot. Bonds4

About 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione

4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione (PubChem CID 70279116) has the molecular formula C17H15IN2O2 and a molecular weight of 406.22 g/mol. Its IUPAC name is 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione
PubChem CID70279116
Molecular FormulaC17H15IN2O2
Molecular Weight406.22 g/mol
Exact Mass406.02
IUPAC Name4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione
SMILESCc1ncccc1CCCN1C(=O)c2cccc(I)c2C1=O
InChIInChI=1S/C17H15IN2O2/c1-11-12(5-3-9-19-11)6-4-10-20-16(21)13-7-2-8-14(18)15(13)17(20)22/h2-3,5,7-9H,4,6,10H2,1H3
InChIKeyRICXONQHUGYFEL-UHFFFAOYSA-N
XLogP3.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
PARP Inhibitor XIV
CID 25113764
4-Methyl-2-phthalimidopyridine
CID 10999049
(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
CID 134814226
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
CID 25134265
5-Nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 869878
Phthalimide, N-3-pyridyl-
CID 167793
2-(2-(Pyridin-2-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 231380
2-(Pyridin-3-ylmethyl)isoindoline-1,3-dione
CID 709455
(3Z)-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
CID 5796182
5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2925330
N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
CID 134814219

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione?
The IUPAC name of 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione (CID 70279116) is 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione?
The canonical SMILES for 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione is Cc1ncccc1CCCN1C(=O)c2cccc(I)c2C1=O.
What is the InChIKey of 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione?
The InChIKey is RICXONQHUGYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O2/c1-11-12(5-3-9-19-11)6-4-10-20-16(21)13-7-2-8-14(18)15(13)17(20)22/h2-3,5,7-9H,4,6,10H2,1H3.
What are the key properties of 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione?
4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione has a molecular weight of 406.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(2-methyl-3-pyridinyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 70279116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).