5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene

C27H28BrFN4O2S — CID 174495725

IUPAC5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene
SMILESC=CCS(=O)(=O)n1cc(CN2CCN(c3ccccn3)CC2)c2cc(Br)ccc21.Fc1ccccc1
InChIInChI=1S/C21H23BrN4O2S.C6H5F/c1-2-13-29(27,28)26-16-17(19-14-18(22)6-7-20(19)26)15-24-9-11-25(12-10-24)21-5-3-4-8-23-21;7-6-4-2-1-3-5-6/h2-8,14,16H,1,9-13,15H2;1-5H
InChIKeyXCNSDSUJIKJFBT-UHFFFAOYSA-N
MW571.52 g/mol
LogP5.31
Rot. Bonds6

About 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene

5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene (PubChem CID 174495725) has the molecular formula C27H28BrFN4O2S and a molecular weight of 571.52 g/mol. Its IUPAC name is 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene.

Molecular Properties

Compound Name5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene
PubChem CID174495725
Molecular FormulaC27H28BrFN4O2S
Molecular Weight571.52 g/mol
Exact Mass570.11
IUPAC Name5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene
SMILESC=CCS(=O)(=O)n1cc(CN2CCN(c3ccccn3)CC2)c2cc(Br)ccc21.Fc1ccccc1
InChIInChI=1S/C21H23BrN4O2S.C6H5F/c1-2-13-29(27,28)26-16-17(19-14-18(22)6-7-20(19)26)15-24-9-11-25(12-10-24)21-5-3-4-8-23-21;7-6-4-2-1-3-5-6/h2-8,14,16H,1,9-13,15H2;1-5H
InChIKeyXCNSDSUJIKJFBT-UHFFFAOYSA-N
XLogP5.31
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole
CID 10459958
cumene;5-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-indole
CID 174700903
1-[(2-chloro-4-fluorophenyl)methyl]-4-pyridin-2-ylpiperazine
CID 17376667
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694
1-[(2-phenylphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 44756170
1-[(5-bromofuran-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 764380
1-[5-bromo-2-(bromomethyl)phenyl]-4-pyridin-2-ylpiperazine
CID 107079309
3-fluoro-5-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 106529038
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-pyridin-2-ylpiperazine
CID 30982079
[4-bromo-2-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43364923
8-fluoro-3-methyl-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 172553427
1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 17460713

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene?
The IUPAC name of 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene (CID 174495725) is 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene.
What is the SMILES notation for 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene?
The canonical SMILES for 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene is C=CCS(=O)(=O)n1cc(CN2CCN(c3ccccn3)CC2)c2cc(Br)ccc21.Fc1ccccc1.
What is the InChIKey of 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene?
The InChIKey is XCNSDSUJIKJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2S.C6H5F/c1-2-13-29(27,28)26-16-17(19-14-18(22)6-7-20(19)26)15-24-9-11-25(12-10-24)21-5-3-4-8-23-21;7-6-4-2-1-3-5-6/h2-8,14,16H,1,9-13,15H2;1-5H.
What are the key properties of 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene?
5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene has a molecular weight of 571.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-prop-2-enylsulfonyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole;fluorobenzene is sourced from PubChem (CID 174495725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).