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

C24H23N3O3 — CID 139394353

IUPAC4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one
SMILESC=CC(=O)C1CC(N2Cc3c(OC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C24H23N3O3/c1-4-21(28)14-7-16(8-14)27-12-19-17(24(27)29)9-15(10-22(19)30-3)23-13(2)5-6-20-18(23)11-25-26-20/h4-6,9-11,14,16H,1,7-8,12H2,2-3H3,(H,25,26)
InChIKeyPQEJXZREUANBTP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.04
Rot. Bonds5

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

4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one (PubChem CID 139394353) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one
PubChem CID139394353
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one
SMILESC=CC(=O)C1CC(N2Cc3c(OC)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
InChIInChI=1S/C24H23N3O3/c1-4-21(28)14-7-16(8-14)27-12-19-17(24(27)29)9-15(10-22(19)30-3)23-13(2)5-6-20-18(23)11-25-26-20/h4-6,9-11,14,16H,1,7-8,12H2,2-3H3,(H,25,26)
InChIKeyPQEJXZREUANBTP-UHFFFAOYSA-N
XLogP4.04
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-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-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one?
The IUPAC name of 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one (CID 139394353) is 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one?
The canonical SMILES for 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one is C=CC(=O)C1CC(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-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one?
The InChIKey is PQEJXZREUANBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-4-21(28)14-7-16(8-14)27-12-19-17(24(27)29)9-15(10-22(19)30-3)23-13(2)5-6-20-18(23)11-25-26-20/h4-6,9-11,14,16H,1,7-8,12H2,2-3H3,(H,25,26).
What are the key properties of 4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one?
4-methoxy-6-(5-methyl-1H-indazol-4-yl)-2-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one has a molecular weight of 401.47 g/mol, XLogP of 4.04, 5 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-(3-prop-2-enoylcyclobutyl)-3H-isoindol-1-one is sourced from PubChem (CID 139394353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).