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

C28H25NO2 — CID 137445414

IUPAC(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C
InChIInChI=1S/C28H25NO2/c1-3-23(24-10-6-4-8-19(24)2)28(26-18-22-9-5-7-11-25(22)29-26)21-15-12-20(13-16-21)14-17-27(30)31/h4-18,29H,3H2,1-2H3,(H,30,31)/b17-14+,28-23+
InChIKeyHVIRWZASCPFCPM-JCADPENRSA-N
MW407.51 g/mol
LogP6.94
Rot. Bonds6

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

(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445414) has the molecular formula C28H25NO2 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID137445414
Molecular FormulaC28H25NO2
Molecular Weight407.51 g/mol
Exact Mass407.19
IUPAC Name(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C
InChIInChI=1S/C28H25NO2/c1-3-23(24-10-6-4-8-19(24)2)28(26-18-22-9-5-7-11-25(22)29-26)21-15-12-20(13-16-21)14-17-27(30)31/h4-18,29H,3H2,1-2H3,(H,30,31)/b17-14+,28-23+
InChIKeyHVIRWZASCPFCPM-JCADPENRSA-N
XLogP6.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid (CID 137445414) is (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is HVIRWZASCPFCPM-JCADPENRSA-N. The full InChI is InChI=1S/C28H25NO2/c1-3-23(24-10-6-4-8-19(24)2)28(26-18-22-9-5-7-11-25(22)29-26)21-15-12-20(13-16-21)14-17-27(30)31/h4-18,29H,3H2,1-2H3,(H,30,31)/b17-14+,28-23+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 407.51 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).