(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide

C24H25F3N2O5 — CID 90677064

IUPAC(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCCO)c(OCCO)c1)NCCn1c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C24H25F3N2O5/c25-24(26,27)22-16-18-3-1-2-4-19(18)29(22)10-9-28-23(32)8-6-17-5-7-20(33-13-11-30)21(15-17)34-14-12-31/h1-8,15-16,30-31H,9-14H2,(H,28,32)/b8-6+
InChIKeySBTPQGDFMUESGT-SOFGYWHQSA-N
MW478.47 g/mol
LogP3.23
Rot. Bonds11

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

(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide (PubChem CID 90677064) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
PubChem CID90677064
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCCO)c(OCCO)c1)NCCn1c(C(F)(F)F)cc2ccccc21
InChIInChI=1S/C24H25F3N2O5/c25-24(26,27)22-16-18-3-1-2-4-19(18)29(22)10-9-28-23(32)8-6-17-5-7-20(33-13-11-30)21(15-17)34-14-12-31/h1-8,15-16,30-31H,9-14H2,(H,28,32)/b8-6+
InChIKeySBTPQGDFMUESGT-SOFGYWHQSA-N
XLogP3.23
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide (CID 90677064) is (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide is O=C(/C=C/c1ccc(OCCO)c(OCCO)c1)NCCn1c(C(F)(F)F)cc2ccccc21.
What is the InChIKey of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
The InChIKey is SBTPQGDFMUESGT-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c25-24(26,27)22-16-18-3-1-2-4-19(18)29(22)10-9-28-23(32)8-6-17-5-7-20(33-13-11-30)21(15-17)34-14-12-31/h1-8,15-16,30-31H,9-14H2,(H,28,32)/b8-6+.
What are the key properties of (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide?
(E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide has a molecular weight of 478.47 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-N-[2-[2-(trifluoromethyl)indol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 90677064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).