1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

C21H25N3O3S — CID 10069527

IUPAC1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-22-11-13-23(14-12-22)15-17-16-24(21-6-4-3-5-20(17)21)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,16H,11-15H2,1-2H3
InChIKeyXKGGZLWYPXYHEE-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole

1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10069527) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10069527
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCOc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-22-11-13-23(14-12-22)15-17-16-24(21-6-4-3-5-20(17)21)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,16H,11-15H2,1-2H3
InChIKeyXKGGZLWYPXYHEE-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10069527) is 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is COc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is XKGGZLWYPXYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-22-11-13-23(14-12-22)15-17-16-24(21-6-4-3-5-20(17)21)28(25,26)19-9-7-18(27-2)8-10-19/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-(4-methoxyphenyl)sulfonyl-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-(4-methoxyphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10069527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).