3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid

C13H15BN2O3 — CID 54078540

IUPAC3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid
SMILESCc1ccc2[nH]cc(CC(NCB=O)C(=O)O)c2c1
InChIInChI=1S/C13H15BN2O3/c1-8-2-3-11-10(4-8)9(6-15-11)5-12(13(17)18)16-7-14-19/h2-4,6,12,15-16H,5,7H2,1H3,(H,17,18)
InChIKeyACIOPVOKWKJDGB-UHFFFAOYSA-N
MW258.09 g/mol
LogP1.07
Rot. Bonds6

About 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid

3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid (PubChem CID 54078540) has the molecular formula C13H15BN2O3 and a molecular weight of 258.09 g/mol. Its IUPAC name is 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid
PubChem CID54078540
Molecular FormulaC13H15BN2O3
Molecular Weight258.09 g/mol
Exact Mass258.12
IUPAC Name3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid
SMILESCc1ccc2[nH]cc(CC(NCB=O)C(=O)O)c2c1
InChIInChI=1S/C13H15BN2O3/c1-8-2-3-11-10(4-8)9(6-15-11)5-12(13(17)18)16-7-14-19/h2-4,6,12,15-16H,5,7H2,1H3,(H,17,18)
InChIKeyACIOPVOKWKJDGB-UHFFFAOYSA-N
XLogP1.07
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(5-bromo-1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 119257947
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
3-(5-bromo-1H-indol-3-yl)-2-(butanoylamino)propanoic acid
CID 119257930
2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 66932814
2-[[2-(5-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110835976
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid?
The IUPAC name of 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid (CID 54078540) is 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid.
What is the SMILES notation for 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid?
The canonical SMILES for 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid is Cc1ccc2[nH]cc(CC(NCB=O)C(=O)O)c2c1.
What is the InChIKey of 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid?
The InChIKey is ACIOPVOKWKJDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BN2O3/c1-8-2-3-11-10(4-8)9(6-15-11)5-12(13(17)18)16-7-14-19/h2-4,6,12,15-16H,5,7H2,1H3,(H,17,18).
What are the key properties of 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid?
3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid has a molecular weight of 258.09 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-indol-3-yl)-2-(oxoboranylmethylamino)propanoic acid is sourced from PubChem (CID 54078540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).