1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride

C21H26BrCl2N3O2S — CID 45111007

IUPAC1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4ccccc43)ccc2Br)CC1.Cl.Cl
InChIInChI=1S/C21H24BrN3O2S.2ClH/c1-2-23-11-13-24(14-12-23)16-18-15-19(7-8-20(18)22)28(26,27)25-10-9-17-5-3-4-6-21(17)25;;/h3-10,15H,2,11-14,16H2,1H3;2*1H
InChIKeyJIVRFSUQQXCAFF-UHFFFAOYSA-N
MW535.34 g/mol
LogP4.62
Rot. Bonds5

About 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride (PubChem CID 45111007) has the molecular formula C21H26BrCl2N3O2S and a molecular weight of 535.34 g/mol. Its IUPAC name is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride.

Molecular Properties

Compound Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
PubChem CID45111007
Molecular FormulaC21H26BrCl2N3O2S
Molecular Weight535.34 g/mol
Exact Mass533.03
IUPAC Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4ccccc43)ccc2Br)CC1.Cl.Cl
InChIInChI=1S/C21H24BrN3O2S.2ClH/c1-2-23-11-13-24(14-12-23)16-18-15-19(7-8-20(18)22)28(26,27)25-10-9-17-5-3-4-6-21(17)25;;/h3-10,15H,2,11-14,16H2,1H3;2*1H
InChIKeyJIVRFSUQQXCAFF-UHFFFAOYSA-N
XLogP4.62
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
CID 45110601
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
CID 45111164
1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
CID 45111608
1-(3-bromo-4-methylphenyl)sulfonylindole
CID 66766050
1-(4-chlorophenyl)sulfonylindole
CID 4689237
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
3-indol-1-ylsulfonylphenol
CID 59272903
2-fluoro-5-indol-1-ylsulfonylaniline
CID 71494011
3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole
CID 25025316
4-[(4-methylpiperazin-1-yl)methyl]-1-naphthalen-1-ylsulfonylindole
CID 24967099
5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
CID 69049725
1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride?
The IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride (CID 45111007) is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride.
What is the SMILES notation for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride?
The canonical SMILES for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride is CCN1CCN(Cc2cc(S(=O)(=O)n3ccc4ccccc43)ccc2Br)CC1.Cl.Cl.
What is the InChIKey of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride?
The InChIKey is JIVRFSUQQXCAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S.2ClH/c1-2-23-11-13-24(14-12-23)16-18-15-19(7-8-20(18)22)28(26,27)25-10-9-17-5-3-4-6-21(17)25;;/h3-10,15H,2,11-14,16H2,1H3;2*1H.
What are the key properties of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride?
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride has a molecular weight of 535.34 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride is sourced from PubChem (CID 45111007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).