4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole

C14H16BNO2 — CID 155614705

IUPAC4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole
SMILESCn1ccc2c(B3OC4(C)CC4(C)O3)cccc21
InChIInChI=1S/C14H16BNO2/c1-13-9-14(13,2)18-15(17-13)11-5-4-6-12-10(11)7-8-16(12)3/h4-8H,9H2,1-3H3
InChIKeyJSGZJEMHLPJKLP-UHFFFAOYSA-N
MW241.10 g/mol
LogP1.84
Rot. Bonds1

About 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole

4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole (PubChem CID 155614705) has the molecular formula C14H16BNO2 and a molecular weight of 241.10 g/mol. Its IUPAC name is 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole.

Molecular Properties

Compound Name4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole
PubChem CID155614705
Molecular FormulaC14H16BNO2
Molecular Weight241.10 g/mol
Exact Mass241.13
IUPAC Name4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole
SMILESCn1ccc2c(B3OC4(C)CC4(C)O3)cccc21
InChIInChI=1S/C14H16BNO2/c1-13-9-14(13,2)18-15(17-13)11-5-4-6-12-10(11)7-8-16(12)3/h4-8H,9H2,1-3H3
InChIKeyJSGZJEMHLPJKLP-UHFFFAOYSA-N
XLogP1.84
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole 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-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole?
The IUPAC name of 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole (CID 155614705) is 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole.
What is the SMILES notation for 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole?
The canonical SMILES for 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole is Cn1ccc2c(B3OC4(C)CC4(C)O3)cccc21.
What is the InChIKey of 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole?
The InChIKey is JSGZJEMHLPJKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO2/c1-13-9-14(13,2)18-15(17-13)11-5-4-6-12-10(11)7-8-16(12)3/h4-8H,9H2,1-3H3.
What are the key properties of 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole?
4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole has a molecular weight of 241.10 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-1-methylindole is sourced from PubChem (CID 155614705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).