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

C23H22N4O3 — CID 134413777

IUPAC4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C23H22N4O3/c1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h3-8,16,28H,1,9-12H2,2H3,(H,24,25)
InChIKeyRUTRPAZQJPFILB-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.38
Rot. Bonds4

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

4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413777) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413777
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C23H22N4O3/c1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h3-8,16,28H,1,9-12H2,2H3,(H,24,25)
InChIKeyRUTRPAZQJPFILB-UHFFFAOYSA-N
XLogP2.38
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413777) is 4-(hydroxymethyl)-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-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(CO)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.
What is the InChIKey of 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is RUTRPAZQJPFILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-21(29)26-9-16(10-26)27-11-19-15(12-28)6-14(7-17(19)23(27)30)22-13(2)4-5-20-18(22)8-24-25-20/h3-8,16,28H,1,9-12H2,2H3,(H,24,25).
What are the key properties of 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
4-(hydroxymethyl)-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 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).