[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid

C10H11BN2O3 — CID 176706135

IUPAC[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid
SMILESNC(=O)Cn1ccc2ccc(B(O)O)cc21
InChIInChI=1S/C10H11BN2O3/c12-10(14)6-13-4-3-7-1-2-8(11(15)16)5-9(7)13/h1-5,15-16H,6H2,(H2,12,14)
InChIKeyANNZBYFKISGDQX-UHFFFAOYSA-N
MW218.02 g/mol
LogP-1.19
Rot. Bonds3

About [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid

[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid (PubChem CID 176706135) has the molecular formula C10H11BN2O3 and a molecular weight of 218.02 g/mol. Its IUPAC name is [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid
PubChem CID176706135
Molecular FormulaC10H11BN2O3
Molecular Weight218.02 g/mol
Exact Mass218.09
IUPAC Name[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid
SMILESNC(=O)Cn1ccc2ccc(B(O)O)cc21
InChIInChI=1S/C10H11BN2O3/c12-10(14)6-13-4-3-7-1-2-8(11(15)16)5-9(7)13/h1-5,15-16H,6H2,(H2,12,14)
InChIKeyANNZBYFKISGDQX-UHFFFAOYSA-N
XLogP-1.19
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-2-oxoethyl)indole-6-carboxylic acid
CID 24720961
2-(6-carbamothioylindol-1-yl)acetamide
CID 107917375
2-(6-formylindol-1-yl)acetamide
CID 28958282
2-(6-fluoroindol-1-yl)acetic acid
CID 6498201
1-(carboxymethyl)indole-6-carboxylic acid
CID 83948256
5-(6-chloroindol-1-yl)pentanamide
CID 114281787
3-(6-carbamothioylindol-1-yl)propanamide
CID 107917374
2-[[2-(6-chloroindol-1-yl)acetyl]amino]propanediamide
CID 56798550
(1-benzylindol-5-yl)boronic acid
CID 134128465
3,3-dimethyl-1-(6-methylindol-1-yl)butan-2-one
CID 62025224
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
N,N-dimethyl-2-(6-methylindol-1-yl)acetamide
CID 116546688

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid?
The IUPAC name of [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid (CID 176706135) is [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid.
What is the SMILES notation for [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid?
The canonical SMILES for [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid is NC(=O)Cn1ccc2ccc(B(O)O)cc21.
What is the InChIKey of [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid?
The InChIKey is ANNZBYFKISGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2O3/c12-10(14)6-13-4-3-7-1-2-8(11(15)16)5-9(7)13/h1-5,15-16H,6H2,(H2,12,14).
What are the key properties of [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid?
[1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid has a molecular weight of 218.02 g/mol, XLogP of -1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxoethyl)indol-6-yl]boronic acid is sourced from PubChem (CID 176706135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).