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

C20H23N3O2S — CID 10317027

IUPAC1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H23N3O2S/c1-21-11-13-22(14-12-21)15-17-16-23(20-10-6-5-9-19(17)20)26(24,25)18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3
InChIKeyYQOZCQSZCVLKCP-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.63
Rot. Bonds4

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

1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 10317027) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID10317027
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C20H23N3O2S/c1-21-11-13-22(14-12-21)15-17-16-23(20-10-6-5-9-19(17)20)26(24,25)18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3
InChIKeyYQOZCQSZCVLKCP-UHFFFAOYSA-N
XLogP2.63
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole (CID 10317027) is 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole is CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is YQOZCQSZCVLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-21-11-13-22(14-12-21)15-17-16-23(20-10-6-5-9-19(17)20)26(24,25)18-7-3-2-4-8-18/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole?
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 369.49 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 10317027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).