3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole

C19H19ClFN3O2S — CID 25024924

IUPAC3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccc(F)cc1)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C19H19ClFN3O2S/c20-18-13-24(27(25,26)16-4-2-15(21)3-5-16)19-6-1-14(11-17(18)19)12-23-9-7-22-8-10-23/h1-6,11,13,22H,7-10,12H2
InChIKeyCRLLHMPHLWYGAK-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.08
Rot. Bonds4

About 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole

3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole (PubChem CID 25024924) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole.

Molecular Properties

Compound Name3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
PubChem CID25024924
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC Name3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccc(F)cc1)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C19H19ClFN3O2S/c20-18-13-24(27(25,26)16-4-2-15(21)3-5-16)19-6-1-14(11-17(18)19)12-23-9-7-22-8-10-23/h1-6,11,13,22H,7-10,12H2
InChIKeyCRLLHMPHLWYGAK-UHFFFAOYSA-N
XLogP3.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The IUPAC name of 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole (CID 25024924) is 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole.
What is the SMILES notation for 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The canonical SMILES for 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole is O=S(=O)(c1ccc(F)cc1)n1cc(Cl)c2cc(CN3CCNCC3)ccc21.
What is the InChIKey of 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The InChIKey is CRLLHMPHLWYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c20-18-13-24(27(25,26)16-4-2-15(21)3-5-16)19-6-1-14(11-17(18)19)12-23-9-7-22-8-10-23/h1-6,11,13,22H,7-10,12H2.
What are the key properties of 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole has a molecular weight of 407.90 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-fluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole is sourced from PubChem (CID 25024924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).