(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

C24H19Cl2NO4S — CID 2379550

IUPAC(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl2NO4S/c25-20-9-8-19(22(26)15-20)16-31-24(28)12-7-17-5-10-21(11-6-17)32(29,30)27-14-13-18-3-1-2-4-23(18)27/h1-12,15H,13-14,16H2/b12-7+
InChIKeyFBMUJXWWSPPQGU-KPKJPENVSA-N
MW488.39 g/mol
LogP5.50
Rot. Bonds6

About (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate

(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 2379550) has the molecular formula C24H19Cl2NO4S and a molecular weight of 488.39 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID2379550
Molecular FormulaC24H19Cl2NO4S
Molecular Weight488.39 g/mol
Exact Mass487.04
IUPAC Name(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C24H19Cl2NO4S/c25-20-9-8-19(22(26)15-20)16-31-24(28)12-7-17-5-10-21(11-6-17)32(29,30)27-14-13-18-3-1-2-4-23(18)27/h1-12,15H,13-14,16H2/b12-7+
InChIKeyFBMUJXWWSPPQGU-KPKJPENVSA-N
XLogP5.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3642890
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2611960
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2612003
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5124233
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16598013
(2-chlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551424
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 4235920
2,4-dichloro-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]benzamide
CID 1010318
(E)-N-cyclopropyl-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 17390889
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 23932164
(E)-3-(4-bromophenyl)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 137433207

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate (CID 2379550) is (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is FBMUJXWWSPPQGU-KPKJPENVSA-N. The full InChI is InChI=1S/C24H19Cl2NO4S/c25-20-9-8-19(22(26)15-20)16-31-24(28)12-7-17-5-10-21(11-6-17)32(29,30)27-14-13-18-3-1-2-4-23(18)27/h1-12,15H,13-14,16H2/b12-7+.
What are the key properties of (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate?
(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 488.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2379550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).