(1S)-1-(1H-indol-3-yl)but-3-en-1-amine

C12H14N2 — CID 55270742

IUPAC(1S)-1-(1H-indol-3-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h2-4,6-8,11,14H,1,5,13H2/t11-/m0/s1
InChIKeyQLKBBXGIOLAFNX-NSHDSACASA-N
MW186.26 g/mol
LogP2.74
Rot. Bonds3

About (1S)-1-(1H-indol-3-yl)but-3-en-1-amine

(1S)-1-(1H-indol-3-yl)but-3-en-1-amine (PubChem CID 55270742) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (1S)-1-(1H-indol-3-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(1H-indol-3-yl)but-3-en-1-amine
PubChem CID55270742
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(1S)-1-(1H-indol-3-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h2-4,6-8,11,14H,1,5,13H2/t11-/m0/s1
InChIKeyQLKBBXGIOLAFNX-NSHDSACASA-N
XLogP2.74
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)prop-2-en-1-amine
CID 55294436
(1R)-1-(1H-indol-3-yl)prop-2-en-1-amine;hydrochloride
CID 171197962
(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)but-3-en-1-amine
CID 55273004
1-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 116935052
(1S)-1-(1H-indol-3-yl)pentane-1,5-diamine
CID 171217468
N'-ethyl-1-(1H-indol-3-yl)ethane-1,2-diamine
CID 116934899
1-(1H-indol-3-yl)-N',N'-dimethylmethanediamine
CID 116909089
(2R)-2-amino-2-(1H-indol-3-yl)acetaldehyde
CID 175028483
(1R)-1-(1H-indol-3-yl)hexan-1-amine;hydrochloride
CID 171197968
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
1-(1H-indol-3-yl)-2-pyridin-3-ylethanamine
CID 130286276
(1R)-1-(1H-indol-3-yl)-2,2-dimethylpropan-1-amine
CID 131535143

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-indol-3-yl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(1H-indol-3-yl)but-3-en-1-amine (CID 55270742) is (1S)-1-(1H-indol-3-yl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(1H-indol-3-yl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(1H-indol-3-yl)but-3-en-1-amine is C=CC[C@H](N)c1c[nH]c2ccccc12.
What is the InChIKey of (1S)-1-(1H-indol-3-yl)but-3-en-1-amine?
The InChIKey is QLKBBXGIOLAFNX-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2/c1-2-5-11(13)10-8-14-12-7-4-3-6-9(10)12/h2-4,6-8,11,14H,1,5,13H2/t11-/m0/s1.
What are the key properties of (1S)-1-(1H-indol-3-yl)but-3-en-1-amine?
(1S)-1-(1H-indol-3-yl)but-3-en-1-amine has a molecular weight of 186.26 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-indol-3-yl)but-3-en-1-amine is sourced from PubChem (CID 55270742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).