2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole

C15H18BNO3 — CID 67577498

IUPAC2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole
SMILESC=C1OB(c2cc3c(OC)cccc3n2C)OC1(C)C
InChIInChI=1S/C15H18BNO3/c1-10-15(2,3)20-16(19-10)14-9-11-12(17(14)4)7-6-8-13(11)18-5/h6-9H,1H2,2-5H3
InChIKeyFAKKSENZARWYCD-UHFFFAOYSA-N
MW271.12 g/mol
LogP2.22
Rot. Bonds2

About 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole

2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole (PubChem CID 67577498) has the molecular formula C15H18BNO3 and a molecular weight of 271.12 g/mol. Its IUPAC name is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole.

Molecular Properties

Compound Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole
PubChem CID67577498
Molecular FormulaC15H18BNO3
Molecular Weight271.12 g/mol
Exact Mass271.14
IUPAC Name2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole
SMILESC=C1OB(c2cc3c(OC)cccc3n2C)OC1(C)C
InChIInChI=1S/C15H18BNO3/c1-10-15(2,3)20-16(19-10)14-9-11-12(17(14)4)7-6-8-13(11)18-5/h6-9H,1H2,2-5H3
InChIKeyFAKKSENZARWYCD-UHFFFAOYSA-N
XLogP2.22
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.12
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole?
The IUPAC name of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole (CID 67577498) is 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole.
What is the SMILES notation for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole?
The canonical SMILES for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole is C=C1OB(c2cc3c(OC)cccc3n2C)OC1(C)C.
What is the InChIKey of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole?
The InChIKey is FAKKSENZARWYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO3/c1-10-15(2,3)20-16(19-10)14-9-11-12(17(14)4)7-6-8-13(11)18-5/h6-9H,1H2,2-5H3.
What are the key properties of 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole?
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole has a molecular weight of 271.12 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole is sourced from PubChem (CID 67577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).