1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole

C21H25N3O3S — CID 10023874

IUPAC1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-22-10-12-23(13-11-22)15-17-16-24(21-9-8-18(27-2)14-20(17)21)28(25,26)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyGZISCDFYXJHFBQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.63
Rot. Bonds5

About 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole

1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10023874) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10023874
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-22-10-12-23(13-11-22)15-17-16-24(21-9-8-18(27-2)14-20(17)21)28(25,26)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3
InChIKeyGZISCDFYXJHFBQ-UHFFFAOYSA-N
XLogP2.63
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 162059237
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
1-(benzenesulfonyl)-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56673520
1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 122607026
bis[2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-1-(dimethylamino)ethyl] oxalate
CID 118703867
1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10023874) is 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole is COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is GZISCDFYXJHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-22-10-12-23(13-11-22)15-17-16-24(21-9-8-18(27-2)14-20(17)21)28(25,26)19-6-4-3-5-7-19/h3-9,14,16H,10-13,15H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 399.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10023874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).