3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole

C21H23BrClN3O2S — CID 25025316

IUPAC3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole
SMILESCCN1CCN(Cc2ccc3c(c2)c(Br)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23BrClN3O2S/c1-2-24-9-11-25(12-10-24)14-16-3-8-21-19(13-16)20(22)15-26(21)29(27,28)18-6-4-17(23)5-7-18/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyQAYFBFCGCKVUAR-UHFFFAOYSA-N
MW496.86 g/mol
LogP4.43
Rot. Bonds5

About 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole

3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole (PubChem CID 25025316) has the molecular formula C21H23BrClN3O2S and a molecular weight of 496.86 g/mol. Its IUPAC name is 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole
PubChem CID25025316
Molecular FormulaC21H23BrClN3O2S
Molecular Weight496.86 g/mol
Exact Mass495.04
IUPAC Name3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole
SMILESCCN1CCN(Cc2ccc3c(c2)c(Br)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H23BrClN3O2S/c1-2-24-9-11-25(12-10-24)14-16-3-8-21-19(13-16)20(22)15-26(21)29(27,28)18-6-4-17(23)5-7-18/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeyQAYFBFCGCKVUAR-UHFFFAOYSA-N
XLogP4.43
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 54.43
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-3-methylindole
CID 45111164
1-[(3-chloro-4-fluorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 22208104
3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindol-5-ol
CID 142780064
1-(4-chlorophenyl)sulfonyl-4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypyridin-2-one
CID 67193898
1-[(4-bromo-3-nitrophenyl)methyl]-4-ethylpiperazine
CID 113222699
1-[4-(3-bromoindol-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 54220929
3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-[(4-methylpiperazin-1-yl)methyl]indole
CID 25024729
1-[(3-chlorophenyl)methyl]-4-(4-ethylphenyl)sulfonylpiperazine
CID 17378936
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonylindole;dihydrochloride
CID 45111007
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
CID 45110601

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole?
The IUPAC name of 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole (CID 25025316) is 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole is CCN1CCN(Cc2ccc3c(c2)c(Br)cn3S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole?
The InChIKey is QAYFBFCGCKVUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O2S/c1-2-24-9-11-25(12-10-24)14-16-3-8-21-19(13-16)20(22)15-26(21)29(27,28)18-6-4-17(23)5-7-18/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole?
3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole has a molecular weight of 496.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chlorophenyl)sulfonyl-5-[(4-ethylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 25025316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).