(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C27H23NO2 — CID 56942249

IUPAC(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C27H23NO2/c1-2-24(20-6-4-3-5-7-20)27(23-13-14-25-22(18-23)16-17-28-25)21-11-8-19(9-12-21)10-15-26(29)30/h3-18,28H,2H2,1H3,(H,29,30)/b15-10+,27-24+
InChIKeyNNQKLLSZBAAXTB-UXNQVWTBSA-N
MW393.49 g/mol
LogP6.63
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 56942249) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID56942249
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ccc2c1)c1ccccc1
InChIInChI=1S/C27H23NO2/c1-2-24(20-6-4-3-5-7-20)27(23-13-14-25-22(18-23)16-17-28-25)21-11-8-19(9-12-21)10-15-26(29)30/h3-18,28H,2H2,1H3,(H,29,30)/b15-10+,27-24+
InChIKeyNNQKLLSZBAAXTB-UXNQVWTBSA-N
XLogP6.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.63
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'}

Analyze (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802302
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-2-phenyl-1-[4-(1H-pyrazol-5-yl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 86270988
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 56942249) is (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ccc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is NNQKLLSZBAAXTB-UXNQVWTBSA-N. The full InChI is InChI=1S/C27H23NO2/c1-2-24(20-6-4-3-5-7-20)27(23-13-14-25-22(18-23)16-17-28-25)21-11-8-19(9-12-21)10-15-26(29)30/h3-18,28H,2H2,1H3,(H,29,30)/b15-10+,27-24+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 393.49 g/mol, XLogP of 6.63, 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-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 56942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).