4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C23H22N4O3 — CID 134413592

IUPAC4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(OC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C23H22N4O3/c1-4-21(28)26-10-15(11-26)27-12-18-16(23(27)29)7-14(8-20(18)30-3)22-13(2)5-6-19-17(22)9-24-25-19/h4-9,15H,1,10-12H2,2-3H3,(H,24,25)
InChIKeyIIZSYQBXQZBUNM-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.90
Rot. Bonds4

About 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413592) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413592
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(OC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C23H22N4O3/c1-4-21(28)26-10-15(11-26)27-12-18-16(23(27)29)7-14(8-20(18)30-3)22-13(2)5-6-19-17(22)9-24-25-19/h4-9,15H,1,10-12H2,2-3H3,(H,24,25)
InChIKeyIIZSYQBXQZBUNM-UHFFFAOYSA-N
XLogP2.90
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413592) is 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(OC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is IIZSYQBXQZBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-4-21(28)26-10-15(11-26)27-12-18-16(23(27)29)7-14(8-20(18)30-3)22-13(2)5-6-19-17(22)9-24-25-19/h4-9,15H,1,10-12H2,2-3H3,(H,24,25).
What are the key properties of 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 402.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).