(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

C18H14ClNO3S — CID 118724707

IUPAC(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H14ClNO3S/c1-24(22,23)15-6-2-12(3-7-15)18(21)9-4-13-11-20-17-8-5-14(19)10-16(13)17/h2-11,20H,1H3/b9-4+
InChIKeyDIZSZSJJYWHPCV-RUDMXATFSA-N
MW359.83 g/mol
LogP4.12
Rot. Bonds4

About (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one

(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (PubChem CID 118724707) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
PubChem CID118724707
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Name(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C18H14ClNO3S/c1-24(22,23)15-6-2-12(3-7-15)18(21)9-4-13-11-20-17-8-5-14(19)10-16(13)17/h2-11,20H,1H3/b9-4+
InChIKeyDIZSZSJJYWHPCV-RUDMXATFSA-N
XLogP4.12
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.12
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)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one (CID 118724707) is (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is DIZSZSJJYWHPCV-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-24(22,23)15-6-2-12(3-7-15)18(21)9-4-13-11-20-17-8-5-14(19)10-16(13)17/h2-11,20H,1H3/b9-4+.
What are the key properties of (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one?
(E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 359.83 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-1H-indol-3-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118724707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).