1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole

C28H27FN4O2S — CID 177378026

IUPAC1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C28H27FN4O2S/c29-22-9-10-26-25(19-22)21(20-30-26)11-13-31-15-17-32(18-16-31)27-7-4-8-28-24(27)12-14-33(28)36(34,35)23-5-2-1-3-6-23/h1-10,12,14,19-20,30H,11,13,15-18H2
InChIKeyHBDDSEVUUAKPMY-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.86
Rot. Bonds6

About 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole

1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole (PubChem CID 177378026) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole
PubChem CID177378026
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C28H27FN4O2S/c29-22-9-10-26-25(19-22)21(20-30-26)11-13-31-15-17-32(18-16-31)27-7-4-8-28-24(27)12-14-33(28)36(34,35)23-5-2-1-3-6-23/h1-10,12,14,19-20,30H,11,13,15-18H2
InChIKeyHBDDSEVUUAKPMY-UHFFFAOYSA-N
XLogP4.86
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole (CID 177378026) is 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCc4c[nH]c5ccc(F)cc45)CC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole?
The InChIKey is HBDDSEVUUAKPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c29-22-9-10-26-25(19-22)21(20-30-26)11-13-31-15-17-32(18-16-31)27-7-4-8-28-24(27)12-14-33(28)36(34,35)23-5-2-1-3-6-23/h1-10,12,14,19-20,30H,11,13,15-18H2.
What are the key properties of 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole has a molecular weight of 502.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperazin-1-yl]indole is sourced from PubChem (CID 177378026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).