ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate

C26H22F3NO3 — CID 53309727

IUPACethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F
InChIInChI=1S/C26H22F3NO3/c1-2-32-25(31)24(33-16-26(27,28)29)14-18-8-10-23-21(12-18)15-22(30-23)13-17-7-9-19-5-3-4-6-20(19)11-17/h3-12,14-15,30H,2,13,16H2,1H3/b24-14-
InChIKeyAXEZLFNJAJMKMT-OYKKKHCWSA-N
MW453.46 g/mol
LogP6.39
Rot. Bonds7

About ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate

ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate (PubChem CID 53309727) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate
PubChem CID53309727
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Nameethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F
InChIInChI=1S/C26H22F3NO3/c1-2-32-25(31)24(33-16-26(27,28)29)14-18-8-10-23-21(12-18)15-22(30-23)13-17-7-9-19-5-3-4-6-20(19)11-17/h3-12,14-15,30H,2,13,16H2,1H3/b24-14-
InChIKeyAXEZLFNJAJMKMT-OYKKKHCWSA-N
XLogP6.39
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate with MolForge

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Related Compounds

3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 44601453
ethyl (Z)-2-ethoxy-3-(1H-indol-5-yl)prop-2-enoate
CID 53309301
3-(1H-indol-5-yl)-2-(2,2,2-trifluoroethoxy)prop-2-enoic acid
CID 68571272
3-(2-benzyl-1H-indol-5-yl)-2-ethoxypropanoic acid
CID 44625054
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952
ethyl 3-[2-[2-(trifluoromethyl)phenyl]-1H-indol-5-yl]propanoate
CID 142738596
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 67870554
methyl 2-[4-(1H-indol-2-ylmethyl)phenyl]acetate
CID 70109234
ethyl N-[(Z)-naphthalen-2-ylmethylideneamino]carbamate
CID 5401750
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate (CID 53309727) is ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate is CCOC(=O)/C(=C/c1ccc2[nH]c(Cc3ccc4ccccc4c3)cc2c1)OCC(F)(F)F.
What is the InChIKey of ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate?
The InChIKey is AXEZLFNJAJMKMT-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-2-32-25(31)24(33-16-26(27,28)29)14-18-8-10-23-21(12-18)15-22(30-23)13-17-7-9-19-5-3-4-6-20(19)11-17/h3-12,14-15,30H,2,13,16H2,1H3/b24-14-.
What are the key properties of ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate?
ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate has a molecular weight of 453.46 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(naphthalen-2-ylmethyl)-1H-indol-5-yl]-2-(2,2,2-trifluoroethoxy)prop-2-enoate is sourced from PubChem (CID 53309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).