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

C27H22ClNO2 — CID 137445415

IUPAC(E)-3-[4-[(E)-2-(2-chlorophenyl)-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)c1ccccc1Cl
InChIInChI=1S/C27H22ClNO2/c1-2-21(22-8-4-5-9-23(22)28)27(25-17-20-7-3-6-10-24(20)29-25)19-14-11-18(12-15-19)13-16-26(30)31/h3-17,29H,2H2,1H3,(H,30,31)/b16-13+,27-21+
InChIKeyAVUSUAURDJVNBX-BZLMVBMKSA-N
MW427.93 g/mol
LogP7.29
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445415) has the molecular formula C27H22ClNO2 and a molecular weight of 427.93 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID137445415
Molecular FormulaC27H22ClNO2
Molecular Weight427.93 g/mol
Exact Mass427.13
IUPAC Name(E)-3-[4-[(E)-2-(2-chlorophenyl)-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)c1ccccc1Cl
InChIInChI=1S/C27H22ClNO2/c1-2-21(22-8-4-5-9-23(22)28)27(25-17-20-7-3-6-10-24(20)29-25)19-14-11-18(12-15-19)13-16-26(30)31/h3-17,29H,2H2,1H3,(H,30,31)/b16-13+,27-21+
InChIKeyAVUSUAURDJVNBX-BZLMVBMKSA-N
XLogP7.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 57.29
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-(2-chlorophenyl)-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
Indoleacrylic acid
CID 15030923
(E)-3-(4-((1R,3R)-2-(2-Fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)acrylic acid
CID 86345430
(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)-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-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 138534389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 137445415) is (E)-3-[4-[(E)-2-(2-chlorophenyl)-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-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chlorophenyl)-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)c1ccccc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is AVUSUAURDJVNBX-BZLMVBMKSA-N. The full InChI is InChI=1S/C27H22ClNO2/c1-2-21(22-8-4-5-9-23(22)28)27(25-17-20-7-3-6-10-24(20)29-25)19-14-11-18(12-15-19)13-16-26(30)31/h3-17,29H,2H2,1H3,(H,30,31)/b16-13+,27-21+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 427.93 g/mol, XLogP of 7.29, 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-(2-chlorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).