1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole

C22H28BNO3 — CID 113249418

IUPAC1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
SMILESCC1(C)OB(c2cccc(OCCN3CCc4ccccc43)c2)OC1(C)C
InChIInChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)18-9-7-10-19(16-18)25-15-14-24-13-12-17-8-5-6-11-20(17)24/h5-11,16H,12-15H2,1-4H3
InChIKeyLLTZWNIHRFVNIC-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.43
Rot. Bonds5

About 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole

1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole (PubChem CID 113249418) has the molecular formula C22H28BNO3 and a molecular weight of 365.28 g/mol. Its IUPAC name is 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
PubChem CID113249418
Molecular FormulaC22H28BNO3
Molecular Weight365.28 g/mol
Exact Mass365.22
IUPAC Name1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
SMILESCC1(C)OB(c2cccc(OCCN3CCc4ccccc43)c2)OC1(C)C
InChIInChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)18-9-7-10-19(16-18)25-15-14-24-13-12-17-8-5-6-11-20(17)24/h5-11,16H,12-15H2,1-4H3
InChIKeyLLTZWNIHRFVNIC-UHFFFAOYSA-N
XLogP3.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.43
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,3-dihydroindole
CID 154074412
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
1-[2-(4-fluorophenoxy)ethyl]-2,3-dihydroindole
CID 82089229
1-bromo-3-(3-methoxypropoxy)benzene;2-[3-(3-methoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67176153
4,4,5,5-tetramethyl-2-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-1,3,2-dioxaborolane
CID 58151419
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline
CID 54806742
2-benzyl-7-[2-(2,3-dihydroindol-1-yl)ethoxy]-3,4-dihydro-1H-isoquinoline
CID 141038257
N-(cyclopropylmethyl)-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]propan-1-amine
CID 113249455
1-[2-(3-tert-butylphenoxy)ethyl]-2,3-dihydroindol-6-amine
CID 39448729
3,3-dimethyl-1-(2-phenoxyethyl)-4,5-dihydro-2H-1,4-benzodiazepine
CID 82251725

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole?
The IUPAC name of 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole (CID 113249418) is 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole.
What is the SMILES notation for 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole?
The canonical SMILES for 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole is CC1(C)OB(c2cccc(OCCN3CCc4ccccc43)c2)OC1(C)C.
What is the InChIKey of 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole?
The InChIKey is LLTZWNIHRFVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO3/c1-21(2)22(3,4)27-23(26-21)18-9-7-10-19(16-18)25-15-14-24-13-12-17-8-5-6-11-20(17)24/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole?
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole has a molecular weight of 365.28 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole is sourced from PubChem (CID 113249418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).