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

C28H20ClFN2O2 — CID 137445476

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C28H20ClFN2O2/c1-2-20(21-13-12-19(30)15-24(21)29)27(18-10-7-17(8-11-18)9-14-26(33)34)28-23(16-31)22-5-3-4-6-25(22)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,27-20+
InChIKeyYCMANIKBLYGAPH-APWXWOEDSA-N
MW470.93 g/mol
LogP7.30
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445476) has the molecular formula C28H20ClFN2O2 and a molecular weight of 470.93 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID137445476
Molecular FormulaC28H20ClFN2O2
Molecular Weight470.93 g/mol
Exact Mass470.12
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C28H20ClFN2O2/c1-2-20(21-13-12-19(30)15-24(21)29)27(18-10-7-17(8-11-18)9-14-26(33)34)28-23(16-31)22-5-3-4-6-25(22)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,27-20+
InChIKeyYCMANIKBLYGAPH-APWXWOEDSA-N
XLogP7.30
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 57.30
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'}

Analyze (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-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

Taragarestrant
CID 130330722
(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445383
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 137445404
(E)-3-[4-[(E)-1-(1H-indol-2-yl)-2-(2-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445414
(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445415
(E)-3-[4-[(E)-1-(3-chloro-1H-indol-2-yl)-2-[2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 137445429
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445449
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534369
(E)-3-[4-[(E)-2-(4-chloro-2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534370
(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534389
(E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534390
(E)-3-[4-[(E)-2-(2-cyanophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534499

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 137445476) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1C#N)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is YCMANIKBLYGAPH-APWXWOEDSA-N. The full InChI is InChI=1S/C28H20ClFN2O2/c1-2-20(21-13-12-19(30)15-24(21)29)27(18-10-7-17(8-11-18)9-14-26(33)34)28-23(16-31)22-5-3-4-6-25(22)32-28/h3-15,32H,2H2,1H3,(H,33,34)/b14-9+,27-20+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 470.93 g/mol, XLogP of 7.30, 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-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).