methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate

C23H32BNO3 — CID 71084687

IUPACmethyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(B3CC(C)(C)C(C)(C)O3)n(C)c2c1
InChIInChI=1S/C23H32BNO3/c1-22(2)14-24(28-23(22,3)4)20-19(15-9-7-8-10-15)17-12-11-16(21(26)27-6)13-18(17)25(20)5/h11-13,15H,7-10,14H2,1-6H3
InChIKeyXRYZNYDVGDDSKE-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.66
Rot. Bonds3

About methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate

methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate (PubChem CID 71084687) has the molecular formula C23H32BNO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
PubChem CID71084687
Molecular FormulaC23H32BNO3
Molecular Weight381.33 g/mol
Exact Mass381.25
IUPAC Namemethyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCC3)c(B3CC(C)(C)C(C)(C)O3)n(C)c2c1
InChIInChI=1S/C23H32BNO3/c1-22(2)14-24(28-23(22,3)4)20-19(15-9-7-8-10-15)17-12-11-16(21(26)27-6)13-18(17)25(20)5/h11-13,15H,7-10,14H2,1-6H3
InChIKeyXRYZNYDVGDDSKE-UHFFFAOYSA-N
XLogP4.66
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate 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 methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate (CID 71084687) is methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCC3)c(B3CC(C)(C)C(C)(C)O3)n(C)c2c1.
What is the InChIKey of methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate?
The InChIKey is XRYZNYDVGDDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BNO3/c1-22(2)14-24(28-23(22,3)4)20-19(15-9-7-8-10-15)17-12-11-16(21(26)27-6)13-18(17)25(20)5/h11-13,15H,7-10,14H2,1-6H3.
What are the key properties of methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate?
methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate has a molecular weight of 381.33 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyloxaborolan-2-yl)indole-6-carboxylate is sourced from PubChem (CID 71084687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).