1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole

C22H26BrN3O3S — CID 45110601

IUPAC1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(OC)ccc43)ccc2Br)CC1
InChIInChI=1S/C22H26BrN3O3S/c1-3-24-10-12-25(13-11-24)16-18-15-20(5-6-21(18)23)30(27,28)26-9-8-17-14-19(29-2)4-7-22(17)26/h4-9,14-15H,3,10-13,16H2,1-2H3
InChIKeyOJIKVRFLCUDTQZ-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole (PubChem CID 45110601) has the molecular formula C22H26BrN3O3S and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole.

Molecular Properties

Compound Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
PubChem CID45110601
Molecular FormulaC22H26BrN3O3S
Molecular Weight492.44 g/mol
Exact Mass491.09
IUPAC Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(OC)ccc43)ccc2Br)CC1
InChIInChI=1S/C22H26BrN3O3S/c1-3-24-10-12-25(13-11-24)16-18-15-20(5-6-21(18)23)30(27,28)26-9-8-17-14-19(29-2)4-7-22(17)26/h4-9,14-15H,3,10-13,16H2,1-2H3
InChIKeyOJIKVRFLCUDTQZ-UHFFFAOYSA-N
XLogP3.79
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
CID 45111007
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
1-[4-chloro-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-fluoroindole;dihydrochloride
CID 45111608
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
CID 45111164
3-(5-methoxyindol-1-yl)sulfonylaniline
CID 71494345
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
N-[5-(5-methoxyindol-1-yl)sulfonyl-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
CID 25266284
1-[(2-bromo-5-methoxyphenyl)methyl]-4-butan-2-ylpiperazine
CID 65326018
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
CID 22015399
1-[(2-bromo-5-methoxyphenyl)methyl]-5-methylindole
CID 116622881

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole?
The IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole (CID 45110601) is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole.
What is the SMILES notation for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole?
The canonical SMILES for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole is CCN1CCN(Cc2cc(S(=O)(=O)n3ccc4cc(OC)ccc43)ccc2Br)CC1.
What is the InChIKey of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole?
The InChIKey is OJIKVRFLCUDTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S/c1-3-24-10-12-25(13-11-24)16-18-15-20(5-6-21(18)23)30(27,28)26-9-8-17-14-19(29-2)4-7-22(17)26/h4-9,14-15H,3,10-13,16H2,1-2H3.
What are the key properties of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole?
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole has a molecular weight of 492.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole is sourced from PubChem (CID 45110601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).