6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C21H18N4O2 — CID 134492569

IUPAC6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C21H18N4O2/c1-2-20(26)24-11-15(12-24)25-10-14-7-6-13(8-17(14)21(25)27)16-4-3-5-19-18(16)9-22-23-19/h2-9,15H,1,10-12H2,(H,22,23)
InChIKeyCTCTZUFCRLLXRP-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.58
Rot. Bonds3

About 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134492569) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134492569
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C21H18N4O2/c1-2-20(26)24-11-15(12-24)25-10-14-7-6-13(8-17(14)21(25)27)16-4-3-5-19-18(16)9-22-23-19/h2-9,15H,1,10-12H2,(H,22,23)
InChIKeyCTCTZUFCRLLXRP-UHFFFAOYSA-N
XLogP2.58
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134492569) is 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is CTCTZUFCRLLXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-2-20(26)24-11-15(12-24)25-10-14-7-6-13(8-17(14)21(25)27)16-4-3-5-19-18(16)9-22-23-19/h2-9,15H,1,10-12H2,(H,22,23).
What are the key properties of 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 358.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134492569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).