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

C36H46N6O4S — CID 162059237

IUPAC1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
SMILESCOc1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S.C15H21N3O/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;1-17-5-7-18(8-6-17)11-12-10-16-15-4-3-13(19-2)9-14(12)15/h3-9,14,16H,10-13,15H2,1-2H3;3-4,9-10,16H,5-8,11H2,1-2H3
InChIKeyYZPIUPWGZWZVRH-UHFFFAOYSA-N
MW658.87 g/mol
LogP4.56
Rot. Bonds8

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

1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole (PubChem CID 162059237) has the molecular formula C36H46N6O4S and a molecular weight of 658.87 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
PubChem CID162059237
Molecular FormulaC36H46N6O4S
Molecular Weight658.87 g/mol
Exact Mass658.33
IUPAC Name1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole
SMILESCOc1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N3O3S.C15H21N3O/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;1-17-5-7-18(8-6-17)11-12-10-16-15-4-3-13(19-2)9-14(12)15/h3-9,14,16H,10-13,15H2,1-2H3;3-4,9-10,16H,5-8,11H2,1-2H3
InChIKeyYZPIUPWGZWZVRH-UHFFFAOYSA-N
XLogP4.56
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole with MolForge

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Related Compounds

1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
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
1-[4-bromo-3-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxy-3-methylindole
CID 45111160
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine;hydrochloride
CID 21258551
1-[(2-bromophenyl)methyl]-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 122607026
3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
CID 110397518
1-(benzenesulfonyl)-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56673520
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-methoxy-1H-indole
CID 69350318

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole (CID 162059237) is 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole is COc1ccc2[nH]cc(CN3CCN(C)CC3)c2c1.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;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
The InChIKey is YZPIUPWGZWZVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S.C15H21N3O/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;1-17-5-7-18(8-6-17)11-12-10-16-15-4-3-13(19-2)9-14(12)15/h3-9,14,16H,10-13,15H2,1-2H3;3-4,9-10,16H,5-8,11H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole?
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole has a molecular weight of 658.87 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole;5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-1H-indole is sourced from PubChem (CID 162059237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).