3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole

C19H18ClF2N3O2S — CID 25024928

IUPAC3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccc(F)cc1F)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C19H18ClF2N3O2S/c20-16-12-25(28(26,27)19-4-2-14(21)10-17(19)22)18-3-1-13(9-15(16)18)11-24-7-5-23-6-8-24/h1-4,9-10,12,23H,5-8,11H2
InChIKeyYUKIKOBMXGRCTM-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.22
Rot. Bonds4

About 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole

3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole (PubChem CID 25024928) has the molecular formula C19H18ClF2N3O2S and a molecular weight of 425.89 g/mol. Its IUPAC name is 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole.

Molecular Properties

Compound Name3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
PubChem CID25024928
Molecular FormulaC19H18ClF2N3O2S
Molecular Weight425.89 g/mol
Exact Mass425.08
IUPAC Name3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole
SMILESO=S(=O)(c1ccc(F)cc1F)n1cc(Cl)c2cc(CN3CCNCC3)ccc21
InChIInChI=1S/C19H18ClF2N3O2S/c20-16-12-25(28(26,27)19-4-2-14(21)10-17(19)22)18-3-1-13(9-15(16)18)11-24-7-5-23-6-8-24/h1-4,9-10,12,23H,5-8,11H2
InChIKeyYUKIKOBMXGRCTM-UHFFFAOYSA-N
XLogP3.22
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The IUPAC name of 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole (CID 25024928) is 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole.
What is the SMILES notation for 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The canonical SMILES for 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole is O=S(=O)(c1ccc(F)cc1F)n1cc(Cl)c2cc(CN3CCNCC3)ccc21.
What is the InChIKey of 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
The InChIKey is YUKIKOBMXGRCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2S/c20-16-12-25(28(26,27)19-4-2-14(21)10-17(19)22)18-3-1-13(9-15(16)18)11-24-7-5-23-6-8-24/h1-4,9-10,12,23H,5-8,11H2.
What are the key properties of 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole?
3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole has a molecular weight of 425.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-difluorophenyl)sulfonyl-5-(piperazin-1-ylmethyl)indole is sourced from PubChem (CID 25024928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).