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

C28H21FN2O2 — CID 138534500

IUPAC(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-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)c1cccc(F)c1C#N
InChIInChI=1S/C28H21FN2O2/c1-2-21(22-7-5-8-24(29)23(22)17-30)28(26-16-20-6-3-4-9-25(20)31-26)19-13-10-18(11-14-19)12-15-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b15-12+,28-21+
InChIKeyMHIPKUOJRNJREY-SEGUFLMXSA-N
MW436.49 g/mol
LogP6.65
Rot. Bonds6

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

(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 138534500) has the molecular formula C28H21FN2O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID138534500
Molecular FormulaC28H21FN2O2
Molecular Weight436.49 g/mol
Exact Mass436.16
IUPAC Name(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-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)c1cccc(F)c1C#N
InChIInChI=1S/C28H21FN2O2/c1-2-21(22-7-5-8-24(29)23(22)17-30)28(26-16-20-6-3-4-9-25(20)31-26)19-13-10-18(11-14-19)12-15-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b15-12+,28-21+
InChIKeyMHIPKUOJRNJREY-SEGUFLMXSA-N
XLogP6.65
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 56.65
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'}

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Related Compounds

Azd-9496
CID 86287635
(E)-3-[4-[(1R,3R)-2-(1-Bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 131979190
Indoleacrylic acid
CID 15030923
Bridged tetracyclic indole
CID 139582020
(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
CID 139582021
(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-(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 138534500) is (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-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-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-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)c1cccc(F)c1C#N.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is MHIPKUOJRNJREY-SEGUFLMXSA-N. The full InChI is InChI=1S/C28H21FN2O2/c1-2-21(22-7-5-8-24(29)23(22)17-30)28(26-16-20-6-3-4-9-25(20)31-26)19-13-10-18(11-14-19)12-15-27(32)33/h3-16,31H,2H2,1H3,(H,32,33)/b15-12+,28-21+.
What are the key properties of (E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 436.49 g/mol, XLogP of 6.65, 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-cyano-3-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 138534500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).