1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride

C21H25Cl3FN3O2S — CID 45111608

IUPAC1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(F)ccc43)ccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C21H23ClFN3O2S.2ClH/c1-2-24-9-11-25(12-10-24)15-17-14-19(4-5-20(17)22)29(27,28)26-8-7-16-13-18(23)3-6-21(16)26;;/h3-8,13-14H,2,9-12,15H2,1H3;2*1H
InChIKeyJRGZJVPWDHSJFN-UHFFFAOYSA-N
MW508.87 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride

1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride (PubChem CID 45111608) has the molecular formula C21H25Cl3FN3O2S and a molecular weight of 508.87 g/mol. Its IUPAC name is 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride.

Molecular Properties

Compound Name1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
PubChem CID45111608
Molecular FormulaC21H25Cl3FN3O2S
Molecular Weight508.87 g/mol
Exact Mass507.07
IUPAC Name1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(F)ccc43)ccc2Cl)CC1.Cl.Cl
InChIInChI=1S/C21H23ClFN3O2S.2ClH/c1-2-24-9-11-25(12-10-24)15-17-14-19(4-5-20(17)22)29(27,28)26-8-7-16-13-18(23)3-6-21(16)26;;/h3-8,13-14H,2,9-12,15H2,1H3;2*1H
InChIKeyJRGZJVPWDHSJFN-UHFFFAOYSA-N
XLogP4.65
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.87
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
CID 45111007
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
CID 45110601
5-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520126
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193898
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
CID 69049725
N-[3-(5-fluoroindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 15950371
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
CID 45111164
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride?
The IUPAC name of 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride (CID 45111608) is 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride.
What is the SMILES notation for 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride?
The canonical SMILES for 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride is CCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(F)ccc43)ccc2Cl)CC1.Cl.Cl.
What is the InChIKey of 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride?
The InChIKey is JRGZJVPWDHSJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O2S.2ClH/c1-2-24-9-11-25(12-10-24)15-17-14-19(4-5-20(17)22)29(27,28)26-8-7-16-13-18(23)3-6-21(16)26;;/h3-8,13-14H,2,9-12,15H2,1H3;2*1H.
What are the key properties of 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride?
1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride has a molecular weight of 508.87 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride is sourced from PubChem (CID 45111608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).