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

C29H29FN4O2S — CID 177378027

IUPAC1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C29H29FN4O2S/c30-23-11-12-27-26(20-23)22(21-31-27)6-5-14-32-16-18-33(19-17-32)28-9-4-10-29-25(28)13-15-34(29)37(35,36)24-7-2-1-3-8-24/h1-4,7-13,15,20-21,31H,5-6,14,16-19H2
InChIKeyJJUYPUPBWHCOQR-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.25
Rot. Bonds7

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

1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole (PubChem CID 177378027) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole
PubChem CID177378027
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Name1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIInChI=1S/C29H29FN4O2S/c30-23-11-12-27-26(20-23)22(21-31-27)6-5-14-32-16-18-33(19-17-32)28-9-4-10-29-25(28)13-15-34(29)37(35,36)24-7-2-1-3-8-24/h1-4,7-13,15,20-21,31H,5-6,14,16-19H2
InChIKeyJJUYPUPBWHCOQR-UHFFFAOYSA-N
XLogP5.25
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.25
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-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole?
The IUPAC name of 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole (CID 177378027) is 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole is O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole?
The InChIKey is JJUYPUPBWHCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c30-23-11-12-27-26(20-23)22(21-31-27)6-5-14-32-16-18-33(19-17-32)28-9-4-10-29-25(28)13-15-34(29)37(35,36)24-7-2-1-3-8-24/h1-4,7-13,15,20-21,31H,5-6,14,16-19H2.
What are the key properties of 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole?
1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole has a molecular weight of 516.64 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]indole is sourced from PubChem (CID 177378027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).