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

C22H26BrN3O2S — CID 45111164

IUPAC1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3cc(C)c4ccccc43)ccc2Br)CC1
InChIInChI=1S/C22H26BrN3O2S/c1-3-24-10-12-25(13-11-24)16-18-14-19(8-9-21(18)23)29(27,28)26-15-17(2)20-6-4-5-7-22(20)26/h4-9,14-15H,3,10-13,16H2,1-2H3
InChIKeyBNFJHTKBCZDFKQ-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.09
Rot. Bonds5

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

1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole (PubChem CID 45111164) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole.

Molecular Properties

Compound Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
PubChem CID45111164
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Name1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole
SMILESCCN1CCN(Cc2cc(S(=O)(=O)n3cc(C)c4ccccc43)ccc2Br)CC1
InChIInChI=1S/C22H26BrN3O2S/c1-3-24-10-12-25(13-11-24)16-18-14-19(8-9-21(18)23)29(27,28)26-15-17(2)20-6-4-5-7-22(20)26/h4-9,14-15H,3,10-13,16H2,1-2H3
InChIKeyBNFJHTKBCZDFKQ-UHFFFAOYSA-N
XLogP4.09
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole?
The IUPAC name of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole (CID 45111164) is 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole.
What is the SMILES notation for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole?
The canonical SMILES for 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole is CCN1CCN(Cc2cc(S(=O)(=O)n3cc(C)c4ccccc43)ccc2Br)CC1.
What is the InChIKey of 1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole?
The InChIKey is BNFJHTKBCZDFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c1-3-24-10-12-25(13-11-24)16-18-14-19(8-9-21(18)23)29(27,28)26-15-17(2)20-6-4-5-7-22(20)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-3-methylindole?
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-3-methylindole has a molecular weight of 476.44 g/mol, XLogP of 4.09, 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]sulfonyl-3-methylindole is sourced from PubChem (CID 45111164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).