6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]

C20H20ClF3N2 — CID 12801618

IUPAC6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(c1ccccc1C(F)(F)F)c1cc(Cl)ccc12
InChIInChI=1S/C20H20ClF3N2/c1-25-10-8-19(9-11-25)13-26(18-12-14(21)6-7-15(18)19)17-5-3-2-4-16(17)20(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeySJVPVJAKDXINBZ-UHFFFAOYSA-N
MW380.84 g/mol
LogP5.47
Rot. Bonds1

About 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]

6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine] (PubChem CID 12801618) has the molecular formula C20H20ClF3N2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine].

Molecular Properties

Compound Name6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]
PubChem CID12801618
Molecular FormulaC20H20ClF3N2
Molecular Weight380.84 g/mol
Exact Mass380.13
IUPAC Name6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]
SMILESCN1CCC2(CC1)CN(c1ccccc1C(F)(F)F)c1cc(Cl)ccc12
InChIInChI=1S/C20H20ClF3N2/c1-25-10-8-19(9-11-25)13-26(18-12-14(21)6-7-15(18)19)17-5-3-2-4-16(17)20(22,23)24/h2-7,12H,8-11,13H2,1H3
InChIKeySJVPVJAKDXINBZ-UHFFFAOYSA-N
XLogP5.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.84
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]?
The IUPAC name of 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine] (CID 12801618) is 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine].
What is the SMILES notation for 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]?
The canonical SMILES for 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine] is CN1CCC2(CC1)CN(c1ccccc1C(F)(F)F)c1cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]?
The InChIKey is SJVPVJAKDXINBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2/c1-25-10-8-19(9-11-25)13-26(18-12-14(21)6-7-15(18)19)17-5-3-2-4-16(17)20(22,23)24/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine]?
6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine] has a molecular weight of 380.84 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1'-methyl-1-[2-(trifluoromethyl)phenyl]spiro[2H-indole-3,4'-piperidine] is sourced from PubChem (CID 12801618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).