2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione

C19H15N3O3 — CID 13199438

IUPAC2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12
InChIInChI=1S/C19H15N3O3/c23-16(17-14-8-3-4-9-15(14)20-21-17)10-5-11-22-18(24)12-6-1-2-7-13(12)19(22)25/h1-4,6-9H,5,10-11H2,(H,20,21)
InChIKeyQJZBOGMFONWCRP-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.82
Rot. Bonds5

About 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 13199438) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID13199438
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12
InChIInChI=1S/C19H15N3O3/c23-16(17-14-8-3-4-9-15(14)20-21-17)10-5-11-22-18(24)12-6-1-2-7-13(12)19(22)25/h1-4,6-9H,5,10-11H2,(H,20,21)
InChIKeyQJZBOGMFONWCRP-UHFFFAOYSA-N
XLogP2.82
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
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 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione (CID 13199438) is 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)c1n[nH]c2ccccc12.
What is the InChIKey of 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is QJZBOGMFONWCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c23-16(17-14-8-3-4-9-15(14)20-21-17)10-5-11-22-18(24)12-6-1-2-7-13(12)19(22)25/h1-4,6-9H,5,10-11H2,(H,20,21).
What are the key properties of 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 333.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indazol-3-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 13199438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).