(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide

C20H18F3N3O2 — CID 67290430

IUPAC(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H18F3N3O2/c1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-11,13,24H,12H2,1H3,(H,26,27)/b9-6+
InChIKeyGPIQBNSDTIDFDU-RMKNXTFCSA-N
MW389.38 g/mol
LogP4.39
Rot. Bonds6

About (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide

(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide (PubChem CID 67290430) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
PubChem CID67290430
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H18F3N3O2/c1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-11,13,24H,12H2,1H3,(H,26,27)/b9-6+
InChIKeyGPIQBNSDTIDFDU-RMKNXTFCSA-N
XLogP4.39
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1H-indol-3-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide;trans-(1R,2R)-N-[(1R)-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 160995036
4-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]butanamide
CID 67290823
3-quinolin-2-yl-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide
CID 67291373
2-(3-chloro-1H-indol-6-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819881
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-6-(trifluoromethyl)-1H-indole-3-carboxamide
CID 87342000
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]quinoxaline-2-carboxamide
CID 67290537
4-phenoxy-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290329
2-(3-cyano-1H-indol-6-yl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610330
2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582
2-(4-isoquinolin-4-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 42610201
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87342332

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide (CID 67290430) is (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1c[nH]c2ccccc12)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
The InChIKey is GPIQBNSDTIDFDU-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-13(17-8-7-15(11-25-17)28-12-20(21,22)23)26-19(27)9-6-14-10-24-18-5-3-2-4-16(14)18/h2-11,13,24H,12H2,1H3,(H,26,27)/b9-6+.
What are the key properties of (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide?
(E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide has a molecular weight of 389.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1H-indol-3-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]prop-2-enamide is sourced from PubChem (CID 67290430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).