1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one

C24H28F3N3O2 — CID 90035130

IUPAC1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1N(c2ccccc2N)c2c(O)ccc(C(F)(F)F)c2C12CCNCC2
InChIInChI=1S/C24H28F3N3O2/c1-22(2,3)21(32)20-23(10-12-29-13-11-23)18-14(24(25,26)27)8-9-17(31)19(18)30(20)16-7-5-4-6-15(16)28/h4-9,20,29,31H,10-13,28H2,1-3H3
InChIKeyUTTQPDIGTPELQH-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.75
Rot. Bonds2

About 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one

1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 90035130) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one
PubChem CID90035130
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1N(c2ccccc2N)c2c(O)ccc(C(F)(F)F)c2C12CCNCC2
InChIInChI=1S/C24H28F3N3O2/c1-22(2,3)21(32)20-23(10-12-29-13-11-23)18-14(24(25,26)27)8-9-17(31)19(18)30(20)16-7-5-4-6-15(16)28/h4-9,20,29,31H,10-13,28H2,1-3H3
InChIKeyUTTQPDIGTPELQH-UHFFFAOYSA-N
XLogP4.75
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one (CID 90035130) is 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1N(c2ccccc2N)c2c(O)ccc(C(F)(F)F)c2C12CCNCC2.
What is the InChIKey of 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UTTQPDIGTPELQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-22(2,3)21(32)20-23(10-12-29-13-11-23)18-14(24(25,26)27)8-9-17(31)19(18)30(20)16-7-5-4-6-15(16)28/h4-9,20,29,31H,10-13,28H2,1-3H3.
What are the key properties of 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one?
1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 447.50 g/mol, XLogP of 4.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminophenyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90035130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).