1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one

C24H28F2N2O2 — CID 90035003

IUPAC1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CCNCC2)c2c(F)c(F)cc(OCc3ccccc3)c21
InChIInChI=1S/C24H28F2N2O2/c1-23(2,3)22(29)28-15-24(9-11-27-12-10-24)19-20(26)17(25)13-18(21(19)28)30-14-16-7-5-4-6-8-16/h4-8,13,27H,9-12,14-15H2,1-3H3
InChIKeyDYXAOBHKMRWJOP-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.56
Rot. Bonds3

About 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one

1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 90035003) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one
PubChem CID90035003
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CCNCC2)c2c(F)c(F)cc(OCc3ccccc3)c21
InChIInChI=1S/C24H28F2N2O2/c1-23(2,3)22(29)28-15-24(9-11-27-12-10-24)19-20(26)17(25)13-18(21(19)28)30-14-16-7-5-4-6-8-16/h4-8,13,27H,9-12,14-15H2,1-3H3
InChIKeyDYXAOBHKMRWJOP-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one (CID 90035003) is 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC2(CCNCC2)c2c(F)c(F)cc(OCc3ccccc3)c21.
What is the InChIKey of 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is DYXAOBHKMRWJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-23(2,3)22(29)28-15-24(9-11-27-12-10-24)19-20(26)17(25)13-18(21(19)28)30-14-16-7-5-4-6-8-16/h4-8,13,27H,9-12,14-15H2,1-3H3.
What are the key properties of 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one?
1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 414.50 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-7-phenylmethoxyspiro[2H-indole-3,4'-piperidine]-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90035003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).