5-(1-aminobut-3-enyl)-1H-indol-4-ol

C12H14N2O — CID 76848376

IUPAC5-(1-aminobut-3-enyl)-1H-indol-4-ol
SMILESC=CCC(N)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C12H14N2O/c1-2-3-10(13)8-4-5-11-9(12(8)15)6-7-14-11/h2,4-7,10,14-15H,1,3,13H2
InChIKeyBMSRTKDQZLSPDI-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.45
Rot. Bonds3

About 5-(1-aminobut-3-enyl)-1H-indol-4-ol

5-(1-aminobut-3-enyl)-1H-indol-4-ol (PubChem CID 76848376) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-(1-aminobut-3-enyl)-1H-indol-4-ol.

Molecular Properties

Compound Name5-(1-aminobut-3-enyl)-1H-indol-4-ol
PubChem CID76848376
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-(1-aminobut-3-enyl)-1H-indol-4-ol
SMILESC=CCC(N)c1ccc2[nH]ccc2c1O
InChIInChI=1S/C12H14N2O/c1-2-3-10(13)8-4-5-11-9(12(8)15)6-7-14-11/h2,4-7,10,14-15H,1,3,13H2
InChIKeyBMSRTKDQZLSPDI-UHFFFAOYSA-N
XLogP2.45
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminobut-3-enyl)-1H-indol-4-ol?
The IUPAC name of 5-(1-aminobut-3-enyl)-1H-indol-4-ol (CID 76848376) is 5-(1-aminobut-3-enyl)-1H-indol-4-ol.
What is the SMILES notation for 5-(1-aminobut-3-enyl)-1H-indol-4-ol?
The canonical SMILES for 5-(1-aminobut-3-enyl)-1H-indol-4-ol is C=CCC(N)c1ccc2[nH]ccc2c1O.
What is the InChIKey of 5-(1-aminobut-3-enyl)-1H-indol-4-ol?
The InChIKey is BMSRTKDQZLSPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-3-10(13)8-4-5-11-9(12(8)15)6-7-14-11/h2,4-7,10,14-15H,1,3,13H2.
What are the key properties of 5-(1-aminobut-3-enyl)-1H-indol-4-ol?
5-(1-aminobut-3-enyl)-1H-indol-4-ol has a molecular weight of 202.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminobut-3-enyl)-1H-indol-4-ol is sourced from PubChem (CID 76848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).