(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide

C21H18ClF3N2O2 — CID 163644683

IUPAC(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc(C(F)(F)F)ccc3Cl)c2c1
InChIInChI=1S/C21H18ClF3N2O2/c1-29-16-4-6-19-17(11-16)14(12-27-19)8-9-26-20(28)7-2-13-10-15(21(23,24)25)3-5-18(13)22/h2-7,10-12,27H,8-9H2,1H3,(H,26,28)/b7-2+
InChIKeyIHGDNJKWSFZLEC-FARCUNLSSA-N
MW422.83 g/mol
LogP5.22
Rot. Bonds6

About (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide (PubChem CID 163644683) has the molecular formula C21H18ClF3N2O2 and a molecular weight of 422.83 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
PubChem CID163644683
Molecular FormulaC21H18ClF3N2O2
Molecular Weight422.83 g/mol
Exact Mass422.10
IUPAC Name(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc(C(F)(F)F)ccc3Cl)c2c1
InChIInChI=1S/C21H18ClF3N2O2/c1-29-16-4-6-19-17(11-16)14(12-27-19)8-9-26-20(28)7-2-13-10-15(21(23,24)25)3-5-18(13)22/h2-7,10-12,27H,8-9H2,1H3,(H,26,28)/b7-2+
InChIKeyIHGDNJKWSFZLEC-FARCUNLSSA-N
XLogP5.22
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.22
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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Related Compounds

3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
CID 20979893
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 3750569
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959642
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
(E)-3-[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide bromide
CID 122193134
[(Z)-3-chlorobut-2-enyl] N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 45109027
[4-[2-(5-methoxy-1H-indol-3-yl)ethylcarbamoyl]phenyl] acetate
CID 2987344
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 75982125
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl] acetate
CID 51852107
3-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]azetidine-3-carboxamide;formic acid
CID 172894834

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide (CID 163644683) is (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide is COc1ccc2[nH]cc(CCNC(=O)/C=C/c3cc(C(F)(F)F)ccc3Cl)c2c1.
What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide?
The InChIKey is IHGDNJKWSFZLEC-FARCUNLSSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2/c1-29-16-4-6-19-17(11-16)14(12-27-19)8-9-26-20(28)7-2-13-10-15(21(23,24)25)3-5-18(13)22/h2-7,10-12,27H,8-9H2,1H3,(H,26,28)/b7-2+.
What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide?
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide has a molecular weight of 422.83 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 163644683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).