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

C22H21N5O2 — CID 134414119

IUPAC6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1
InChIInChI=1S/C22H21N5O2/c1-3-18(28)26-10-15(11-26)27-9-14-6-5-13(8-16(14)22(27)29)19-12(2)4-7-17-20(19)21(23)25-24-17/h3-8,15H,1,9-11H2,2H3,(H3,23,24,25)
InChIKeyHKHCFFAAGDWRRZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.47
Rot. Bonds3

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

6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134414119) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134414119
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1
InChIInChI=1S/C22H21N5O2/c1-3-18(28)26-10-15(11-26)27-9-14-6-5-13(8-16(14)22(27)29)19-12(2)4-7-17-20(19)21(23)25-24-17/h3-8,15H,1,9-11H2,2H3,(H3,23,24,25)
InChIKeyHKHCFFAAGDWRRZ-UHFFFAOYSA-N
XLogP2.47
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
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 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134414119) is 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1.
What is the InChIKey of 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is HKHCFFAAGDWRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-3-18(28)26-10-15(11-26)27-9-14-6-5-13(8-16(14)22(27)29)19-12(2)4-7-17-20(19)21(23)25-24-17/h3-8,15H,1,9-11H2,2H3,(H3,23,24,25).
What are the key properties of 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134414119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).