3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

C22H25BrClN3O3S — CID 24966735

IUPAC3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Br)c2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C22H25BrClN3O3S/c1-15-11-20(30-3)21(12-18(15)24)31(28,29)27-14-17(23)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeySVJJCTQNZVZSTN-UHFFFAOYSA-N
MW526.88 g/mol
LogP4.36
Rot. Bonds5

About 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 24966735) has the molecular formula C22H25BrClN3O3S and a molecular weight of 526.88 g/mol. Its IUPAC name is 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID24966735
Molecular FormulaC22H25BrClN3O3S
Molecular Weight526.88 g/mol
Exact Mass525.05
IUPAC Name3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Br)c2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C22H25BrClN3O3S/c1-15-11-20(30-3)21(12-18(15)24)31(28,29)27-14-17(23)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3
InChIKeySVJJCTQNZVZSTN-UHFFFAOYSA-N
XLogP4.36
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole with MolForge

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Related Compounds

3-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24967098
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10004719
1-(2-bromophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965679
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
1-(3-chlorophenyl)sulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine
CID 8757905
1-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-methylpiperazine
CID 6458543
1-[(8-bromonaphthalen-1-yl)methyl]-4-methylpiperazine
CID 171934677
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943
1-(2-methoxy-5-methylphenyl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperazine
CID 110399025
1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-(piperazin-1-ylmethyl)indole;ethane
CID 144993589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (CID 24966735) is 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is COc1cc(C)c(Cl)cc1S(=O)(=O)n1cc(Br)c2c(CN3CCN(C)CC3)cccc21.
What is the InChIKey of 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is SVJJCTQNZVZSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3S/c1-15-11-20(30-3)21(12-18(15)24)31(28,29)27-14-17(23)22-16(5-4-6-19(22)27)13-26-9-7-25(2)8-10-26/h4-6,11-12,14H,7-10,13H2,1-3H3.
What are the key properties of 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 526.88 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 24966735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).