(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid

C21H12F6N2O2 — CID 137374806

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)15-5-12(6-16(8-15)21(25,26)27)10-29-11-14(7-13(9-28)19(30)31)17-3-1-2-4-18(17)29/h1-8,11H,10H2,(H,30,31)/b13-7+
InChIKeyHGRDSHUBAYVUGI-NTUHNPAUSA-N
MW438.33 g/mol
LogP5.72
Rot. Bonds4

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 137374806) has the molecular formula C21H12F6N2O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID137374806
Molecular FormulaC21H12F6N2O2
Molecular Weight438.33 g/mol
Exact Mass438.08
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12)C(=O)O
InChIInChI=1S/C21H12F6N2O2/c22-20(23,24)15-5-12(6-16(8-15)21(25,26)27)10-29-11-14(7-13(9-28)19(30)31)17-3-1-2-4-18(17)29/h1-8,11H,10H2,(H,30,31)/b13-7+
InChIKeyHGRDSHUBAYVUGI-NTUHNPAUSA-N
XLogP5.72
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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{3-[(1E)-2-cyano-3-oxo-3-(phenylamino)prop-1-en-1-yl]-1H-indol-1-yl}acetic acid
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2-[3-[(E)-2-cyano-3-oxo-3-[N-(2-phenylethyl)anilino]prop-1-enyl]indol-1-yl]acetic acid
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2-[3-[(E)-2-cyano-3-(2,3-dihydroindol-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11646408
2-[3-[(E)-2-cyano-3-(N-cyclohexylanilino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid (CID 137374806) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc12)C(=O)O.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is HGRDSHUBAYVUGI-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H12F6N2O2/c22-20(23,24)15-5-12(6-16(8-15)21(25,26)27)10-29-11-14(7-13(9-28)19(30)31)17-3-1-2-4-18(17)29/h1-8,11H,10H2,(H,30,31)/b13-7+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 438.33 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).