1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride

C15H19ClN2O — CID 171233808

IUPAC1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride
SMILESC=CCC[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl
InChIInChI=1S/C15H18N2O.ClH/c1-3-4-8-14(16)13-10-17(11(2)18)15-9-6-5-7-12(13)15;/h3,5-7,9-10,14H,1,4,8,16H2,2H3;1H/t14-;/m0./s1
InChIKeyXVTQIRKIKYBSFD-UQKRIMTDSA-N
MW278.78 g/mol
LogP3.69
Rot. Bonds4

About 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride

1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride (PubChem CID 171233808) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride
PubChem CID171233808
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride
SMILESC=CCC[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl
InChIInChI=1S/C15H18N2O.ClH/c1-3-4-8-14(16)13-10-17(11(2)18)15-9-6-5-7-12(13)15;/h3,5-7,9-10,14H,1,4,8,16H2,2H3;1H/t14-;/m0./s1
InChIKeyXVTQIRKIKYBSFD-UQKRIMTDSA-N
XLogP3.69
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride (CID 171233808) is 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride is C=CCC[C@H](N)c1cn(C(C)=O)c2ccccc12.Cl.
What is the InChIKey of 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride?
The InChIKey is XVTQIRKIKYBSFD-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H18N2O.ClH/c1-3-4-8-14(16)13-10-17(11(2)18)15-9-6-5-7-12(13)15;/h3,5-7,9-10,14H,1,4,8,16H2,2H3;1H/t14-;/m0./s1.
What are the key properties of 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride?
1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-1-aminopent-4-enyl]indol-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 171233808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).