ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione

C19H19N3O2 — CID 91117302

IUPACethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione
SMILESCC.Cc1nn(CN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O2.C2H6/c1-11-12-6-4-5-9-15(12)20(18-11)10-19-16(21)13-7-2-3-8-14(13)17(19)22;1-2/h2-9H,10H2,1H3;1-2H3
InChIKeyUNCHZLRNGPMTTR-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.62
Rot. Bonds2

About ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione

ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione (PubChem CID 91117302) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione
PubChem CID91117302
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Nameethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione
SMILESCC.Cc1nn(CN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O2.C2H6/c1-11-12-6-4-5-9-15(12)20(18-11)10-19-16(21)13-7-2-3-8-14(13)17(19)22;1-2/h2-9H,10H2,1H3;1-2H3
InChIKeyUNCHZLRNGPMTTR-UHFFFAOYSA-N
XLogP3.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione (CID 91117302) is ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione is CC.Cc1nn(CN2C(=O)c3ccccc3C2=O)c2ccccc12.
What is the InChIKey of ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is UNCHZLRNGPMTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.C2H6/c1-11-12-6-4-5-9-15(12)20(18-11)10-19-16(21)13-7-2-3-8-14(13)17(19)22;1-2/h2-9H,10H2,1H3;1-2H3.
What are the key properties of ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione?
ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 321.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-methylindazol-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 91117302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).