[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid

C16H16BNO4 — CID 169006286

IUPAC[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)c1
InChIInChI=1S/C16H16BNO4/c1-21-15-6-7-16-13(10-15)8-9-18(16)11-12-2-4-14(5-3-12)22-17(19)20/h2-10,19-20H,11H2,1H3
InChIKeySOECNUGTUVTCGR-UHFFFAOYSA-N
MW297.12 g/mol
LogP2.05
Rot. Bonds5

About [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid

[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid (PubChem CID 169006286) has the molecular formula C16H16BNO4 and a molecular weight of 297.12 g/mol. Its IUPAC name is [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
PubChem CID169006286
Molecular FormulaC16H16BNO4
Molecular Weight297.12 g/mol
Exact Mass297.12
IUPAC Name[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
SMILESCOc1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)c1
InChIInChI=1S/C16H16BNO4/c1-21-15-6-7-16-13(10-15)8-9-18(16)11-12-2-4-14(5-3-12)22-17(19)20/h2-10,19-20H,11H2,1H3
InChIKeySOECNUGTUVTCGR-UHFFFAOYSA-N
XLogP2.05
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
CID 115557310
1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
[4-[(5-oxo-4H-pyrrolo[3,2-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006289
5-methoxy-1-[(5-methyl-3-pyridinyl)methyl]indole
CID 102879209
[4-[(5-methoxyimidazo[4,5-b]pyridin-1-yl)methyl]phenoxy]boronic acid
CID 169006245
5-methoxy-1-(3-methylbut-2-enyl)indole
CID 116619398
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
6-(5-methoxyindol-1-yl)hexan-1-ol
CID 107707082
5-bromo-1-[(3-methoxyphenyl)methyl]indole
CID 116619594
3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
CID 10787582
N-imino-1-[(4-methoxyphenyl)methyl]indole-5-carboximidamide
CID 142223584
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid (CID 169006286) is [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid is COc1ccc2c(ccn2Cc2ccc(OB(O)O)cc2)c1.
What is the InChIKey of [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is SOECNUGTUVTCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BNO4/c1-21-15-6-7-16-13(10-15)8-9-18(16)11-12-2-4-14(5-3-12)22-17(19)20/h2-10,19-20H,11H2,1H3.
What are the key properties of [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid?
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 297.12 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 169006286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).