2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione

C21H18IN3O3 — CID 142521999

IUPAC2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(I)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C21H18IN3O3/c22-17-8-9-18-15(11-23-25(18)19-7-3-4-10-28-19)16(17)12-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-2,5-6,8-9,11,19H,3-4,7,10,12H2
InChIKeyTVYRSQXHLNISDH-UHFFFAOYSA-N
MW487.30 g/mol
LogP4.14
Rot. Bonds3

About 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione

2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione (PubChem CID 142521999) has the molecular formula C21H18IN3O3 and a molecular weight of 487.30 g/mol. Its IUPAC name is 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione
PubChem CID142521999
Molecular FormulaC21H18IN3O3
Molecular Weight487.30 g/mol
Exact Mass487.04
IUPAC Name2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1c(I)ccc2c1cnn2C1CCCCO1
InChIInChI=1S/C21H18IN3O3/c22-17-8-9-18-15(11-23-25(18)19-7-3-4-10-28-19)16(17)12-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-2,5-6,8-9,11,19H,3-4,7,10,12H2
InChIKeyTVYRSQXHLNISDH-UHFFFAOYSA-N
XLogP4.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-oxan-2-yl]indazole
CID 124562379
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
[1-[(2S)-oxan-2-yl]indazol-4-yl]boronic acid
CID 125117039
[1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 118993474
4-ethynyl-1-(oxan-2-yl)indazole
CID 155167654
4-chloro-1-[(2R)-oxan-2-yl]pyrazolo[4,5-c]pyridine
CID 129373246
5-bromo-4-(2-chloroethoxy)-1-(oxan-2-yl)indazole
CID 23134542
1-[(2S)-oxan-2-yl]-4-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 99865061
4-[4-fluoro-1-(oxan-2-yl)indazol-5-yl]but-3-yn-1-ol
CID 66793278
3-methyl-4-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-1-oxidoquinolin-1-ium
CID 170548642
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702

Frequently Asked Questions

What is the IUPAC name of 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione (CID 142521999) is 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1c(I)ccc2c1cnn2C1CCCCO1.
What is the InChIKey of 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is TVYRSQXHLNISDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3O3/c22-17-8-9-18-15(11-23-25(18)19-7-3-4-10-28-19)16(17)12-24-20(26)13-5-1-2-6-14(13)21(24)27/h1-2,5-6,8-9,11,19H,3-4,7,10,12H2.
What are the key properties of 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione?
2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 487.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-iodo-1-(oxan-2-yl)indazol-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 142521999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).