5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride

C16H23Cl2N3O — CID 171273728

IUPAC5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
SMILESC=C[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3O.2ClH/c1-3-16(19-8-6-17-7-9-19)14-11-18-15-5-4-12(20-2)10-13(14)15;;/h3-5,10-11,16-18H,1,6-9H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyBUXTZQIZIAQARG-SQKCAUCHSA-N
MW344.29 g/mol
LogP3.15
Rot. Bonds4

About 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride

5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride (PubChem CID 171273728) has the molecular formula C16H23Cl2N3O and a molecular weight of 344.29 g/mol. Its IUPAC name is 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride.

Molecular Properties

Compound Name5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
PubChem CID171273728
Molecular FormulaC16H23Cl2N3O
Molecular Weight344.29 g/mol
Exact Mass343.12
IUPAC Name5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
SMILESC=C[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3O.2ClH/c1-3-16(19-8-6-17-7-9-19)14-11-18-15-5-4-12(20-2)10-13(14)15;;/h3-5,10-11,16-18H,1,6-9H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyBUXTZQIZIAQARG-SQKCAUCHSA-N
XLogP3.15
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171286352
5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole
CID 171273735
5-methoxy-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171273725
3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
CID 171272371
1-[(1R)-1-(4-methoxy-2-methylphenyl)prop-2-enyl]piperazine
CID 171295226
5-methoxy-3-[(1S)-1-piperazin-1-ylpentyl]-1H-indole
CID 171308695
5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171273749
1-[(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171327
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine
CID 171173304
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295771
1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride?
The IUPAC name of 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride (CID 171273728) is 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride.
What is the SMILES notation for 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride?
The canonical SMILES for 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride is C=C[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1.Cl.Cl.
What is the InChIKey of 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride?
The InChIKey is BUXTZQIZIAQARG-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H21N3O.2ClH/c1-3-16(19-8-6-17-7-9-19)14-11-18-15-5-4-12(20-2)10-13(14)15;;/h3-5,10-11,16-18H,1,6-9H2,2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride?
5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride has a molecular weight of 344.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride is sourced from PubChem (CID 171273728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).