(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

C28H22N2O2 — CID 138534499

IUPAC(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C#N
InChIInChI=1S/C28H22N2O2/c1-2-23(24-9-5-3-8-22(24)18-29)28(26-17-21-7-4-6-10-25(21)30-26)20-14-11-19(12-15-20)13-16-27(31)32/h3-17,30H,2H2,1H3,(H,31,32)/b16-13+,28-23+
InChIKeyQALHICXPUWAZPC-OSLVRNTLSA-N
MW418.50 g/mol
LogP6.51
Rot. Bonds6

About (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534499) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID138534499
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C#N
InChIInChI=1S/C28H22N2O2/c1-2-23(24-9-5-3-8-22(24)18-29)28(26-17-21-7-4-6-10-25(21)30-26)20-14-11-19(12-15-20)13-16-27(31)32/h3-17,30H,2H2,1H3,(H,31,32)/b16-13+,28-23+
InChIKeyQALHICXPUWAZPC-OSLVRNTLSA-N
XLogP6.51
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534499) is (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C#N.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is QALHICXPUWAZPC-OSLVRNTLSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-2-23(24-9-5-3-8-22(24)18-29)28(26-17-21-7-4-6-10-25(21)30-26)20-14-11-19(12-15-20)13-16-27(31)32/h3-17,30H,2H2,1H3,(H,31,32)/b16-13+,28-23+.
What are the key properties of (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 418.50 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).