(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one

C18H13F3N2O2 — CID 134139930

IUPAC(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2c(/C=C/C(=O)c3ccncc3)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-12-2-3-13-14(17(18(19,20)21)23-15(13)10-12)4-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-4+
InChIKeyYXUVICWIANSBLK-SNAWJCMRSA-N
MW346.31 g/mol
LogP4.49
Rot. Bonds4

About (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one

(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one (PubChem CID 134139930) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
PubChem CID134139930
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc2c(/C=C/C(=O)c3ccncc3)c(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C18H13F3N2O2/c1-25-12-2-3-13-14(17(18(19,20)21)23-15(13)10-12)4-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-4+
InChIKeyYXUVICWIANSBLK-SNAWJCMRSA-N
XLogP4.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-(2,5-dimethoxy-1H-indol-3-yl)-1-pyridin-4-ylprop-2-en-1-one
CID 122388500
5-methoxy-3-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]-1H-indole-2-carboxylic acid
CID 118108330
(E)-3-[2-(3-hydroxypropyl)-5-methoxy-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one
CID 118735508
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]methanamine
CID 83678476
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
(E)-3-(4-hydroxy-2,6-dimethylphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 44725763
3-(4-methoxy-2,6-dimethylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 70019176
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 134148901
3-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)prop-2-enoic acid
CID 163192645
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one (CID 134139930) is (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one is COc1ccc2c(/C=C/C(=O)c3ccncc3)c(C(F)(F)F)[nH]c2c1.
What is the InChIKey of (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
The InChIKey is YXUVICWIANSBLK-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-25-12-2-3-13-14(17(18(19,20)21)23-15(13)10-12)4-5-16(24)11-6-8-22-9-7-11/h2-10,23H,1H3/b5-4+.
What are the key properties of (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one?
(E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one has a molecular weight of 346.31 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]-1-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 134139930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).