(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one

C19H17NO2S — CID 11313320

IUPAC(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)n1cc([S@@](=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H17NO2S/c1-3-6-19(21)20-13-18(16-7-4-5-8-17(16)20)23(22)15-11-9-14(2)10-12-15/h3-13H,1-2H3/b6-3+/t23-/m0/s1
InChIKeyFGWHGVKPWHKOHI-DLMBFZKISA-N
MW323.42 g/mol
LogP4.33
Rot. Bonds3

About (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one

(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one (PubChem CID 11313320) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one
PubChem CID11313320
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)n1cc([S@@](=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C19H17NO2S/c1-3-6-19(21)20-13-18(16-7-4-5-8-17(16)20)23(22)15-11-9-14(2)10-12-15/h3-13H,1-2H3/b6-3+/t23-/m0/s1
InChIKeyFGWHGVKPWHKOHI-DLMBFZKISA-N
XLogP4.33
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
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-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one (CID 11313320) is (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one is C/C=C/C(=O)n1cc([S@@](=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one?
The InChIKey is FGWHGVKPWHKOHI-DLMBFZKISA-N. The full InChI is InChI=1S/C19H17NO2S/c1-3-6-19(21)20-13-18(16-7-4-5-8-17(16)20)23(22)15-11-9-14(2)10-12-15/h3-13H,1-2H3/b6-3+/t23-/m0/s1.
What are the key properties of (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one?
(E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one has a molecular weight of 323.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(S)-(4-methylphenyl)sulfinyl]indol-1-yl]but-2-en-1-one is sourced from PubChem (CID 11313320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).