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

C25H20ClNO3S — CID 52945688

IUPAC(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-17-6-8-18(9-7-17)16-31(29,30)24(25(28)19-10-12-21(26)13-11-19)14-20-15-27-23-5-3-2-4-22(20)23/h2-15,27H,16H2,1H3/b24-14+
InChIKeyGQCZAQDCGSKAJJ-ZVHZXABRSA-N
MW449.96 g/mol
LogP5.97
Rot. Bonds6

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

(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (PubChem CID 52945688) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
PubChem CID52945688
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20ClNO3S/c1-17-6-8-18(9-7-17)16-31(29,30)24(25(28)19-10-12-21(26)13-11-19)14-20-15-27-23-5-3-2-4-22(20)23/h2-15,27H,16H2,1H3/b24-14+
InChIKeyGQCZAQDCGSKAJJ-ZVHZXABRSA-N
XLogP5.97
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one (CID 52945688) is (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is Cc1ccc(CS(=O)(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
The InChIKey is GQCZAQDCGSKAJJ-ZVHZXABRSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-17-6-8-18(9-7-17)16-31(29,30)24(25(28)19-10-12-21(26)13-11-19)14-20-15-27-23-5-3-2-4-22(20)23/h2-15,27H,16H2,1H3/b24-14+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one has a molecular weight of 449.96 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 52945688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).