(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid

C23H14F6N2O4 — CID 137374838

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O4/c1-35-21(34)17-3-2-4-18-19(17)14(7-13(9-30)20(32)33)11-31(18)10-12-5-15(22(24,25)26)8-16(6-12)23(27,28)29/h2-8,11H,10H2,1H3,(H,32,33)/b13-7+
InChIKeyJMAOQSGHBJPLCP-NTUHNPAUSA-N
MW496.36 g/mol
LogP5.51
Rot. Bonds5

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 137374838) has the molecular formula C23H14F6N2O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID137374838
Molecular FormulaC23H14F6N2O4
Molecular Weight496.36 g/mol
Exact Mass496.09
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCOC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14F6N2O4/c1-35-21(34)17-3-2-4-18-19(17)14(7-13(9-30)20(32)33)11-31(18)10-12-5-15(22(24,25)26)8-16(6-12)23(27,28)29/h2-8,11H,10H2,1H3,(H,32,33)/b13-7+
InChIKeyJMAOQSGHBJPLCP-NTUHNPAUSA-N
XLogP5.51
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid (CID 137374838) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid is COC(=O)c1cccc2c1c(/C=C(\C#N)C(=O)O)cn2Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is JMAOQSGHBJPLCP-NTUHNPAUSA-N. The full InChI is InChI=1S/C23H14F6N2O4/c1-35-21(34)17-3-2-4-18-19(17)14(7-13(9-30)20(32)33)11-31(18)10-12-5-15(22(24,25)26)8-16(6-12)23(27,28)29/h2-8,11H,10H2,1H3,(H,32,33)/b13-7+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 496.36 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxycarbonylindol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).