1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]

C25H25F2N3O2S — CID 170540859

IUPAC1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]
SMILESO=S(=O)(c1ccc(C(F)F)cc1)N1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C25H25F2N3O2S/c26-24(27)19-8-10-21(11-9-19)33(31,32)30-18-25(22-6-1-2-7-23(22)30)12-15-29(16-13-25)17-20-5-3-4-14-28-20/h1-11,14,24H,12-13,15-18H2
InChIKeyHZLFMCUMPPVYDL-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.76
Rot. Bonds5

About 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]

1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 170540859) has the molecular formula C25H25F2N3O2S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]
PubChem CID170540859
Molecular FormulaC25H25F2N3O2S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Name1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]
SMILESO=S(=O)(c1ccc(C(F)F)cc1)N1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21
InChIInChI=1S/C25H25F2N3O2S/c26-24(27)19-8-10-21(11-9-19)33(31,32)30-18-25(22-6-1-2-7-23(22)30)12-15-29(16-13-25)17-20-5-3-4-14-28-20/h1-11,14,24H,12-13,15-18H2
InChIKeyHZLFMCUMPPVYDL-UHFFFAOYSA-N
XLogP4.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine] (CID 170540859) is 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine] is O=S(=O)(c1ccc(C(F)F)cc1)N1CC2(CCN(Cc3ccccn3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is HZLFMCUMPPVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2S/c26-24(27)19-8-10-21(11-9-19)33(31,32)30-18-25(22-6-1-2-7-23(22)30)12-15-29(16-13-25)17-20-5-3-4-14-28-20/h1-11,14,24H,12-13,15-18H2.
What are the key properties of 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]?
1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 469.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)phenyl]sulfonyl-1'-(pyridin-2-ylmethyl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 170540859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).