(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide

C19H14F6N2O — CID 89153220

IUPAC(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F)Nc1ccc2c(c1)CCN2
InChIInChI=1S/C19H14F6N2O/c20-18(21,22)13-3-1-11(15(10-13)19(23,24)25)2-6-17(28)27-14-4-5-16-12(9-14)7-8-26-16/h1-6,9-10,26H,7-8H2,(H,27,28)/b6-2+
InChIKeyYSCWACRAVCHTNZ-QHHAFSJGSA-N
MW400.32 g/mol
LogP5.34
Rot. Bonds3

About (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide

(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide (PubChem CID 89153220) has the molecular formula C19H14F6N2O and a molecular weight of 400.32 g/mol. Its IUPAC name is (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide
PubChem CID89153220
Molecular FormulaC19H14F6N2O
Molecular Weight400.32 g/mol
Exact Mass400.10
IUPAC Name(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F)Nc1ccc2c(c1)CCN2
InChIInChI=1S/C19H14F6N2O/c20-18(21,22)13-3-1-11(15(10-13)19(23,24)25)2-6-17(28)27-14-4-5-16-12(9-14)7-8-26-16/h1-6,9-10,26H,7-8H2,(H,27,28)/b6-2+
InChIKeyYSCWACRAVCHTNZ-QHHAFSJGSA-N
XLogP5.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide (CID 89153220) is (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1C(F)(F)F)Nc1ccc2c(c1)CCN2.
What is the InChIKey of (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide?
The InChIKey is YSCWACRAVCHTNZ-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H14F6N2O/c20-18(21,22)13-3-1-11(15(10-13)19(23,24)25)2-6-17(28)27-14-4-5-16-12(9-14)7-8-26-16/h1-6,9-10,26H,7-8H2,(H,27,28)/b6-2+.
What are the key properties of (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide?
(E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide has a molecular weight of 400.32 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-bis(trifluoromethyl)phenyl]-N-(2,3-dihydro-1H-indol-5-yl)prop-2-enamide is sourced from PubChem (CID 89153220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).