1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one

C23H31F3N2O — CID 15982530

IUPAC1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H31F3N2O/c1-27-20-10-9-18(23(24,25)26)15-19(20)22(21(27)29)11-13-28(14-12-22)16-17-7-5-3-2-4-6-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3
InChIKeyITHMFVZZJOFTDA-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.38
Rot. Bonds2

About 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one

1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 15982530) has the molecular formula C23H31F3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID15982530
Molecular FormulaC23H31F3N2O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H31F3N2O/c1-27-20-10-9-18(23(24,25)26)15-19(20)22(21(27)29)11-13-28(14-12-22)16-17-7-5-3-2-4-6-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3
InChIKeyITHMFVZZJOFTDA-UHFFFAOYSA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one (CID 15982530) is 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one is CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is ITHMFVZZJOFTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O/c1-27-20-10-9-18(23(24,25)26)15-19(20)22(21(27)29)11-13-28(14-12-22)16-17-7-5-3-2-4-6-8-17/h9-10,15,17H,2-8,11-14,16H2,1H3.
What are the key properties of 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one?
1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 408.51 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclooctylmethyl)-1-methyl-5-(trifluoromethyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 15982530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).