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

C22H27N3O3S — CID 10024749

IUPAC5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-4-7-20(8-5-17)29(26,27)25-16-18(15-24-12-10-23(2)11-13-24)21-14-19(28-3)6-9-22(21)25/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyUCEZZZCAXZIWMA-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.94
Rot. Bonds5

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

5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10024749) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10024749
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-4-7-20(8-5-17)29(26,27)25-16-18(15-24-12-10-23(2)11-13-24)21-14-19(28-3)6-9-22(21)25/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyUCEZZZCAXZIWMA-UHFFFAOYSA-N
XLogP2.94
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.94
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
CID 10023874
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
CID 162059237
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
2-[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258548
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
methyl N-[[5-methoxy-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]carbamate
CID 11538315
1-(2-bromo-4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole;hydrochloride
CID 66852737
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
3-(4-chloro-1-methyl-2,5-dihydropyrrol-3-yl)-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 91016568
5-ethoxy-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 143660405
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10024749) is 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is UCEZZZCAXZIWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-4-7-20(8-5-17)29(26,27)25-16-18(15-24-12-10-23(2)11-13-24)21-14-19(28-3)6-9-22(21)25/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 413.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10024749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).