5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole

C17H23N3O — CID 171273735

IUPAC5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole
SMILESC=CC[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1
InChIInChI=1S/C17H23N3O/c1-3-4-17(20-9-7-18-8-10-20)15-12-19-16-6-5-13(21-2)11-14(15)16/h3,5-6,11-12,17-19H,1,4,7-10H2,2H3/t17-/m0/s1
InChIKeyVAYXQAZHWJAVDI-KRWDZBQOSA-N
MW285.39 g/mol
LogP2.70
Rot. Bonds5

About 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole

5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole (PubChem CID 171273735) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole.

Molecular Properties

Compound Name5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole
PubChem CID171273735
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole
SMILESC=CC[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1
InChIInChI=1S/C17H23N3O/c1-3-4-17(20-9-7-18-8-10-20)15-12-19-16-6-5-13(21-2)11-14(15)16/h3,5-6,11-12,17-19H,1,4,7-10H2,2H3/t17-/m0/s1
InChIKeyVAYXQAZHWJAVDI-KRWDZBQOSA-N
XLogP2.70
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.70
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-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171273725
5-methoxy-3-[(1S)-1-piperazin-1-ylpentyl]-1H-indole
CID 171308695
5-methoxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]-1H-indole;dihydrochloride
CID 171273728
5-methoxy-3-[(1R)-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171286352
4-methoxy-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288520
5-bromo-3-[(1R)-1-piperazin-1-ylpropyl]-1H-indole
CID 171290931
5-bromo-3-[(1S)-1-piperazin-1-ylpropyl]-1H-indole
CID 171278306
5-bromo-3-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-1H-indole;dihydrochloride
CID 171290940
5-methoxy-3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole
CID 171273749
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
1-[(1S)-1-(4-methoxynaphthalen-1-yl)but-3-enyl]piperazine
CID 171284273
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The IUPAC name of 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole (CID 171273735) is 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole.
What is the SMILES notation for 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The canonical SMILES for 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole is C=CC[C@@H](c1c[nH]c2ccc(OC)cc12)N1CCNCC1.
What is the InChIKey of 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole?
The InChIKey is VAYXQAZHWJAVDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-4-17(20-9-7-18-8-10-20)15-12-19-16-6-5-13(21-2)11-14(15)16/h3,5-6,11-12,17-19H,1,4,7-10H2,2H3/t17-/m0/s1.
What are the key properties of 5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole?
5-methoxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole has a molecular weight of 285.39 g/mol, XLogP of 2.70, 5 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-ylbut-3-enyl]-1H-indole is sourced from PubChem (CID 171273735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).