2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

C23H25BN2O3 — CID 59543334

IUPAC2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21
InChIInChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5/h6-13H,14H2,1-5H3
InChIKeyZGXLNMYQLVNIGW-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.64
Rot. Bonds2

About 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one

2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (PubChem CID 59543334) has the molecular formula C23H25BN2O3 and a molecular weight of 388.28 g/mol. Its IUPAC name is 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
PubChem CID59543334
Molecular FormulaC23H25BN2O3
Molecular Weight388.28 g/mol
Exact Mass388.20
IUPAC Name2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
SMILESCn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21
InChIInChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5/h6-13H,14H2,1-5H3
InChIKeyZGXLNMYQLVNIGW-UHFFFAOYSA-N
XLogP3.64
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one (CID 59543334) is 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is Cn1ccc2cc(N3Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4C3=O)ccc21.
What is the InChIKey of 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
The InChIKey is ZGXLNMYQLVNIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O3/c1-22(2)23(3,4)29-24(28-22)17-7-6-16-14-26(21(27)19(16)13-17)18-8-9-20-15(12-18)10-11-25(20)5/h6-13H,14H2,1-5H3.
What are the key properties of 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one?
2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one has a molecular weight of 388.28 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 59543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).