ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate

C21H19F3N2O2 — CID 5292969

IUPACethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc2c(c1)cc(-c1ccccc1)n2C)C(F)(F)F
InChIInChI=1S/C21H19F3N2O2/c1-3-28-20(27)13-19(21(22,23)24)25-16-9-10-17-15(11-16)12-18(26(17)2)14-7-5-4-6-8-14/h4-13,25H,3H2,1-2H3/b19-13-
InChIKeyISDNFQCOEUFUJP-UYRXBGFRSA-N
MW388.39 g/mol
LogP5.27
Rot. Bonds5

About ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate

ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate (PubChem CID 5292969) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate
PubChem CID5292969
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Nameethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc2c(c1)cc(-c1ccccc1)n2C)C(F)(F)F
InChIInChI=1S/C21H19F3N2O2/c1-3-28-20(27)13-19(21(22,23)24)25-16-9-10-17-15(11-16)12-18(26(17)2)14-7-5-4-6-8-14/h4-13,25H,3H2,1-2H3/b19-13-
InChIKeyISDNFQCOEUFUJP-UYRXBGFRSA-N
XLogP5.27
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate?
The IUPAC name of ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate (CID 5292969) is ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate is CCOC(=O)/C=C(\Nc1ccc2c(c1)cc(-c1ccccc1)n2C)C(F)(F)F.
What is the InChIKey of ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate?
The InChIKey is ISDNFQCOEUFUJP-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-3-28-20(27)13-19(21(22,23)24)25-16-9-10-17-15(11-16)12-18(26(17)2)14-7-5-4-6-8-14/h4-13,25H,3H2,1-2H3/b19-13-.
What are the key properties of ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate?
ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate has a molecular weight of 388.39 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4,4,4-trifluoro-3-[(1-methyl-2-phenylindol-5-yl)amino]but-2-enoate is sourced from PubChem (CID 5292969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).