5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]

C23H27Cl2F3N2O2S2 — CID 91118823

IUPAC5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]
SMILESCC(C)(C)c1ccc2c(c1)C1(CCNCC1)C(CCC(F)(F)F)N2S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H27Cl2F3N2O2S2/c1-21(2,3)14-4-5-16-15(12-14)22(8-10-29-11-9-22)18(6-7-23(26,27)28)30(16)34(31,32)17-13-19(24)33-20(17)25/h4-5,12-13,18,29H,6-11H2,1-3H3
InChIKeyXLXKICFFNUAECY-UHFFFAOYSA-N
MW555.52 g/mol
LogP6.89
Rot. Bonds4

About 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]

5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine] (PubChem CID 91118823) has the molecular formula C23H27Cl2F3N2O2S2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]
PubChem CID91118823
Molecular FormulaC23H27Cl2F3N2O2S2
Molecular Weight555.52 g/mol
Exact Mass554.08
IUPAC Name5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]
SMILESCC(C)(C)c1ccc2c(c1)C1(CCNCC1)C(CCC(F)(F)F)N2S(=O)(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C23H27Cl2F3N2O2S2/c1-21(2,3)14-4-5-16-15(12-14)22(8-10-29-11-9-22)18(6-7-23(26,27)28)30(16)34(31,32)17-13-19(24)33-20(17)25/h4-5,12-13,18,29H,6-11H2,1-3H3
InChIKeyXLXKICFFNUAECY-UHFFFAOYSA-N
XLogP6.89
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine] (CID 91118823) is 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine] is CC(C)(C)c1ccc2c(c1)C1(CCNCC1)C(CCC(F)(F)F)N2S(=O)(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]?
The InChIKey is XLXKICFFNUAECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2F3N2O2S2/c1-21(2,3)14-4-5-16-15(12-14)22(8-10-29-11-9-22)18(6-7-23(26,27)28)30(16)34(31,32)17-13-19(24)33-20(17)25/h4-5,12-13,18,29H,6-11H2,1-3H3.
What are the key properties of 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine]?
5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine] has a molecular weight of 555.52 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,5-dichlorothiophen-3-yl)sulfonyl-2-(3,3,3-trifluoropropyl)spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 91118823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).