(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one

C24H17ClFNOS — CID 52944444

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccccc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFNOS/c25-19-9-7-17(8-10-19)24(28)23(29-15-16-5-11-20(26)12-6-16)13-18-14-27-22-4-2-1-3-21(18)22/h1-14,27H,15H2/b23-13+
InChIKeyRKAMHIGHOUMRSX-YDZHTSKRSA-N
MW421.92 g/mol
LogP7.12
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 52944444) has the molecular formula C24H17ClFNOS and a molecular weight of 421.92 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID52944444
Molecular FormulaC24H17ClFNOS
Molecular Weight421.92 g/mol
Exact Mass421.07
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C(=C\c1c[nH]c2ccccc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClFNOS/c25-19-9-7-17(8-10-19)24(28)23(29-15-16-5-11-20(26)12-6-16)13-18-14-27-22-4-2-1-3-21(18)22/h1-14,27H,15H2/b23-13+
InChIKeyRKAMHIGHOUMRSX-YDZHTSKRSA-N
XLogP7.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.92
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one (CID 52944444) is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C(=C\c1c[nH]c2ccccc12)SCc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is RKAMHIGHOUMRSX-YDZHTSKRSA-N. The full InChI is InChI=1S/C24H17ClFNOS/c25-19-9-7-17(8-10-19)24(28)23(29-15-16-5-11-20(26)12-6-16)13-18-14-27-22-4-2-1-3-21(18)22/h1-14,27H,15H2/b23-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 421.92 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 52944444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).