1-(1H-indol-3-yl)butan-2-ylazanium acetate

C14H20N2O2 — CID 26411

IUPAC1-(1H-indol-3-yl)butan-2-ylazanium acetate
SMILESCC(=O)[O-].CCC([NH3+])Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)
InChIKeyTUQLBJAHRWROHB-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.49
Rot. Bonds3

About 1-(1H-indol-3-yl)butan-2-ylazanium acetate

1-(1H-indol-3-yl)butan-2-ylazanium acetate (PubChem CID 26411) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)butan-2-ylazanium acetate.

Molecular Properties

Compound Name1-(1H-indol-3-yl)butan-2-ylazanium acetate
PubChem CID26411
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(1H-indol-3-yl)butan-2-ylazanium acetate
SMILESCC(=O)[O-].CCC([NH3+])Cc1c[nH]c2ccccc12
InChIInChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)
InChIKeyTUQLBJAHRWROHB-UHFFFAOYSA-N
XLogP0.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2S)-2-hydroxy-1-(1H-indol-3-yl)-4-methylhexan-3-one
CID 177454435
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
1-(1H-indol-3-yl)butan-2-amine
CID 8367
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)butan-2-ylazanium acetate?
The IUPAC name of 1-(1H-indol-3-yl)butan-2-ylazanium acetate (CID 26411) is 1-(1H-indol-3-yl)butan-2-ylazanium acetate.
What is the SMILES notation for 1-(1H-indol-3-yl)butan-2-ylazanium acetate?
The canonical SMILES for 1-(1H-indol-3-yl)butan-2-ylazanium acetate is CC(=O)[O-].CCC([NH3+])Cc1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)butan-2-ylazanium acetate?
The InChIKey is TUQLBJAHRWROHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4).
What are the key properties of 1-(1H-indol-3-yl)butan-2-ylazanium acetate?
1-(1H-indol-3-yl)butan-2-ylazanium acetate has a molecular weight of 248.33 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)butan-2-ylazanium acetate is sourced from PubChem (CID 26411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).