1-(1-hydroxypropan-2-yl)-2-methyl-4-(trifluoromethyl)-1H-indole-5-carbonitrile

HCID 77285362

Notes Reactions

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Basic information

Standard SMILES: Cc1cc2c(C(F)(F)F)c(C#N)ccc2n1C(C)CO
InChIKey: LLAYKICZBDGIGI-UHFFFAOYSA-N
Molecular formula: C14H13F3N2O
Average molar mass: 282.26 g/mol
Monoisotopic mass: 282.09799753

Names & identifiers

Preferred name: 1-(1-hydroxypropan-2-yl)-2-methyl-4-(trifluoromethyl)-1H-indole-5-carbonitrile
IUPAC: 1-(1-hydroxypropan-2-yl)-2-methyl-4-(trifluoromethyl)indole-5-carbonitrile

Names & synonyms

1-(1-hydroxypropan-2-yl)-2-methyl-4-(trifluoromethyl)-1H-indole-5-carbonitrileCHEMBL5846169SCHEMBL15421632US10196353, Example 7BDBM332400

Database identifiers

PubChem CID: 77285362
ChEMBL: CHEMBL5846169

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 49 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 403

Related reactions

8 records

New reaction record

HRID 172910As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 194371As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 1120542As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1126798As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1851103As productuspto-grants-2015_02

HRID 1851104As reactantuspto-grants-2015_02

HRID 2326782As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

HRID 2347656As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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