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

C28H21ClF3NO2 — CID 138534389

IUPAC(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-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)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H21ClF3NO2/c1-2-21(22-13-12-20(29)16-23(22)28(30,31)32)27(25-15-19-5-3-4-6-24(19)33-25)18-10-7-17(8-11-18)9-14-26(34)35/h3-16,33H,2H2,1H3,(H,34,35)/b14-9+,27-21+
InChIKeyRFWMQDCIHCMWHS-USYAYNFISA-N
MW495.93 g/mol
LogP8.31
Rot. Bonds6

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

(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534389) has the molecular formula C28H21ClF3NO2 and a molecular weight of 495.93 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID138534389
Molecular FormulaC28H21ClF3NO2
Molecular Weight495.93 g/mol
Exact Mass495.12
IUPAC Name(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-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)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C28H21ClF3NO2/c1-2-21(22-13-12-20(29)16-23(22)28(30,31)32)27(25-15-19-5-3-4-6-24(19)33-25)18-10-7-17(8-11-18)9-14-26(34)35/h3-16,33H,2H2,1H3,(H,34,35)/b14-9+,27-21+
InChIKeyRFWMQDCIHCMWHS-USYAYNFISA-N
XLogP8.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 58.31
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)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(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-(2-chloro-4-fluorophenyl)-1-(3-cyano-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445476
(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-(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-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-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)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is RFWMQDCIHCMWHS-USYAYNFISA-N. The full InChI is InChI=1S/C28H21ClF3NO2/c1-2-21(22-13-12-20(29)16-23(22)28(30,31)32)27(25-15-19-5-3-4-6-24(19)33-25)18-10-7-17(8-11-18)9-14-26(34)35/h3-16,33H,2H2,1H3,(H,34,35)/b14-9+,27-21+.
What are the key properties of (E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 495.93 g/mol, XLogP of 8.31, 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)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).