1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole

C22H27N3O2S — CID 69186511

IUPAC1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17-8-10-19(11-9-17)28(26,27)25-16-21(20-6-4-5-7-22(20)25)18(2)24-14-12-23(3)13-15-24/h4-11,16,18H,12-15H2,1-3H3
InChIKeyRGTQOVPAOBVRLI-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.50
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole

1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole (PubChem CID 69186511) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
PubChem CID69186511
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
SMILESCc1ccc(S(=O)(=O)n2cc(C(C)N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C22H27N3O2S/c1-17-8-10-19(11-9-17)28(26,27)25-16-21(20-6-4-5-7-22(20)25)18(2)24-14-12-23(3)13-15-24/h4-11,16,18H,12-15H2,1-3H3
InChIKeyRGTQOVPAOBVRLI-UHFFFAOYSA-N
XLogP3.50
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(benzenesulfonyl)-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69184356
3-[1-(4-methylpiperazin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 69183118
1-(4-methoxyphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69185093
(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
CID 66852277
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
3-[bis(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylindole
CID 132561494
1-(4-fluorophenyl)sulfonyl-3-(4-methylpiperazin-1-yl)indole
CID 23624297
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole (CID 69186511) is 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole is Cc1ccc(S(=O)(=O)n2cc(C(C)N3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
The InChIKey is RGTQOVPAOBVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17-8-10-19(11-9-17)28(26,27)25-16-21(20-6-4-5-7-22(20)25)18(2)24-14-12-23(3)13-15-24/h4-11,16,18H,12-15H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole?
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole has a molecular weight of 397.54 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole is sourced from PubChem (CID 69186511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).