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

C27H20BrClFNO2 — CID 137445383

IUPAC(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C27H20BrClFNO2/c1-2-19(20-13-12-18(30)15-22(20)29)25(17-10-7-16(8-11-17)9-14-24(32)33)27-26(28)21-5-3-4-6-23(21)31-27/h3-15,31H,2H2,1H3,(H,32,33)/b14-9+,25-19+
InChIKeyFHFISCJWIWCZIT-CCDJVQBGSA-N
MW524.82 g/mol
LogP8.19
Rot. Bonds6

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

(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 137445383) has the molecular formula C27H20BrClFNO2 and a molecular weight of 524.82 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID137445383
Molecular FormulaC27H20BrClFNO2
Molecular Weight524.82 g/mol
Exact Mass523.03
IUPAC Name(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Br)c1ccc(F)cc1Cl
InChIInChI=1S/C27H20BrClFNO2/c1-2-19(20-13-12-18(30)15-22(20)29)25(17-10-7-16(8-11-17)9-14-24(32)33)27-26(28)21-5-3-4-6-23(21)31-27/h3-15,31H,2H2,1H3,(H,32,33)/b14-9+,25-19+
InChIKeyFHFISCJWIWCZIT-CCDJVQBGSA-N
XLogP8.19
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.82
LogP ≤ 58.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (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) is (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Br)c1ccc(F)cc1Cl.
What is the InChIKey of (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is FHFISCJWIWCZIT-CCDJVQBGSA-N. The full InChI is InChI=1S/C27H20BrClFNO2/c1-2-19(20-13-12-18(30)15-22(20)29)25(17-10-7-16(8-11-17)9-14-24(32)33)27-26(28)21-5-3-4-6-23(21)31-27/h3-15,31H,2H2,1H3,(H,32,33)/b14-9+,25-19+.
What are the key properties of (E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 524.82 g/mol, XLogP of 8.19, 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-(3-bromo-1H-indol-2-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 137445383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).