(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile

C20H14F3N3O3 — CID 98448713

IUPAC(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H14F3N3O3/c1-11-17(13-4-2-3-5-15(13)26-11)19(28)14(8-24)18(27)12-6-7-16(25-9-12)29-10-20(21,22)23/h2-7,9,14,26H,10H2,1H3/t14-/m0/s1
InChIKeyCZQDLSJXNHIPSS-AWEZNQCLSA-N
MW401.34 g/mol
LogP4.02
Rot. Bonds6

About (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile

(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile (PubChem CID 98448713) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile
PubChem CID98448713
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile
SMILESCc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H14F3N3O3/c1-11-17(13-4-2-3-5-15(13)26-11)19(28)14(8-24)18(27)12-6-7-16(25-9-12)29-10-20(21,22)23/h2-7,9,14,26H,10H2,1H3/t14-/m0/s1
InChIKeyCZQDLSJXNHIPSS-AWEZNQCLSA-N
XLogP4.02
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxy-4-methylbenzoyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 60584722
(2R)-2-(2-methylfuran-3-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 98449853
3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)-2-(trifluoromethyl)propan-1-one
CID 103309361
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7859918
3-[(1S)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1H-indol-2-amine
CID 159612419
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
2-(cyclohex-3-ene-1-carbonyl)-3-(2-methyl-1H-indol-3-yl)-3-oxopropanenitrile
CID 51085287
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
N-(4-phenylbutan-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24603270
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile?
The IUPAC name of (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile (CID 98448713) is (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile.
What is the SMILES notation for (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile?
The canonical SMILES for (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile is Cc1[nH]c2ccccc2c1C(=O)[C@@H](C#N)C(=O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile?
The InChIKey is CZQDLSJXNHIPSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-11-17(13-4-2-3-5-15(13)26-11)19(28)14(8-24)18(27)12-6-7-16(25-9-12)29-10-20(21,22)23/h2-7,9,14,26H,10H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile?
(2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile has a molecular weight of 401.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methyl-1H-indole-3-carbonyl)-3-oxo-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanenitrile is sourced from PubChem (CID 98448713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).