2-amino-3-(1H-indol-3-yl)butanal

C12H14N2O — CID 174494789

IUPAC2-amino-3-(1H-indol-3-yl)butanal
SMILESCC(c1c[nH]c2ccccc12)C(N)C=O
InChIInChI=1S/C12H14N2O/c1-8(11(13)7-15)10-6-14-12-5-3-2-4-9(10)12/h2-8,11,14H,13H2,1H3
InChIKeyFYQJQUGLHANJNC-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.80
Rot. Bonds3

About 2-amino-3-(1H-indol-3-yl)butanal

2-amino-3-(1H-indol-3-yl)butanal (PubChem CID 174494789) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)butanal.

Molecular Properties

Compound Name2-amino-3-(1H-indol-3-yl)butanal
PubChem CID174494789
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-amino-3-(1H-indol-3-yl)butanal
SMILESCC(c1c[nH]c2ccccc12)C(N)C=O
InChIInChI=1S/C12H14N2O/c1-8(11(13)7-15)10-6-14-12-5-3-2-4-9(10)12/h2-8,11,14H,13H2,1H3
InChIKeyFYQJQUGLHANJNC-UHFFFAOYSA-N
XLogP1.80
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-(1H-indol-3-yl)acetaldehyde
CID 175028483
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
3-propan-2-yl-1H-indole
CID 12534824
N-[3-(1H-indol-3-yl)-1-oxobutan-2-yl]propanamide
CID 142243470
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143
1-(1H-indol-3-yl)prop-2-en-1-amine
CID 55294436
1-(1H-indol-3-yl)-N',N'-dimethylmethanediamine
CID 116909089
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
(1R)-1-(1H-indol-3-yl)-2-methylbutan-1-amine
CID 171197987
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
(1R)-1-(1H-indol-3-yl)prop-2-en-1-amine;hydrochloride
CID 171197962
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)butanal?
The IUPAC name of 2-amino-3-(1H-indol-3-yl)butanal (CID 174494789) is 2-amino-3-(1H-indol-3-yl)butanal.
What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)butanal?
The canonical SMILES for 2-amino-3-(1H-indol-3-yl)butanal is CC(c1c[nH]c2ccccc12)C(N)C=O.
What is the InChIKey of 2-amino-3-(1H-indol-3-yl)butanal?
The InChIKey is FYQJQUGLHANJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8(11(13)7-15)10-6-14-12-5-3-2-4-9(10)12/h2-8,11,14H,13H2,1H3.
What are the key properties of 2-amino-3-(1H-indol-3-yl)butanal?
2-amino-3-(1H-indol-3-yl)butanal has a molecular weight of 202.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-indol-3-yl)butanal is sourced from PubChem (CID 174494789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).