1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole

C21H32BNO3 — CID 142779879

IUPAC1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCn1c(B2OC(CC)(CC)C(CC)(CC)O2)cc2c(OC)cccc21
InChIInChI=1S/C21H32BNO3/c1-7-20(8-2)21(9-3,10-4)26-22(25-20)19-15-16-17(23(19)11-5)13-12-14-18(16)24-6/h12-15H,7-11H2,1-6H3
InChIKeyJYKLCACMPOSZIJ-UHFFFAOYSA-N
MW357.30 g/mol
LogP4.53
Rot. Bonds7

About 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole

1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 142779879) has the molecular formula C21H32BNO3 and a molecular weight of 357.30 g/mol. Its IUPAC name is 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID142779879
Molecular FormulaC21H32BNO3
Molecular Weight357.30 g/mol
Exact Mass357.25
IUPAC Name1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCn1c(B2OC(CC)(CC)C(CC)(CC)O2)cc2c(OC)cccc21
InChIInChI=1S/C21H32BNO3/c1-7-20(8-2)21(9-3,10-4)26-22(25-20)19-15-16-17(23(19)11-5)13-12-14-18(16)24-6/h12-15H,7-11H2,1-6H3
InChIKeyJYKLCACMPOSZIJ-UHFFFAOYSA-N
XLogP4.53
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-4-methoxyindol-2-yl)methanol
CID 117120546
2-(1-ethyl-4-methoxyindol-2-yl)propan-2-ol
CID 117120548
3-(1-ethyl-4-methoxyindol-2-yl)-2-methylpropanoic acid
CID 117120626
2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-4-methoxy-1-methylindole
CID 67577498
1-benzyl-4-methoxy-2-propylindole
CID 16741747
2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
1-ethyl-2-[(2-methoxyphenoxy)methyl]indol-4-ol
CID 117173851
1-ethyl-5-methoxy-3,1-benzoxazine-2,4-dione
CID 141490009
N-[5-(1-ethyl-4-methoxyindol-2-yl)-1H-pyrazol-3-yl]acetamide
CID 53196135
4-methoxy-1-methylindol-2-ol
CID 57183322
4-methoxy-2-benzofuran
CID 21318708
3-chloro-5-methoxy-9-methylpyrido[3,4-b]indole
CID 115045950

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole (CID 142779879) is 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole is CCn1c(B2OC(CC)(CC)C(CC)(CC)O2)cc2c(OC)cccc21.
What is the InChIKey of 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is JYKLCACMPOSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO3/c1-7-20(8-2)21(9-3,10-4)26-22(25-20)19-15-16-17(23(19)11-5)13-12-14-18(16)24-6/h12-15H,7-11H2,1-6H3.
What are the key properties of 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole?
1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 357.30 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methoxy-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 142779879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).