4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

C25H21N3O4S — CID 2579481

IUPAC4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2N1
InChIInChI=1S/C25H21N3O4S/c29-24-17-27(23-8-4-2-6-21(23)26-24)25(30)14-11-18-9-12-20(13-10-18)33(31,32)28-16-15-19-5-1-3-7-22(19)28/h1-14H,15-17H2,(H,26,29)/b14-11+
InChIKeyXGMPVGQRLUMROM-SDNWHVSQSA-N
MW459.53 g/mol
LogP3.44
Rot. Bonds4

About 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one

4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2579481) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2579481
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2N1
InChIInChI=1S/C25H21N3O4S/c29-24-17-27(23-8-4-2-6-21(23)26-24)25(30)14-11-18-9-12-20(13-10-18)33(31,32)28-16-15-19-5-1-3-7-22(19)28/h1-14H,15-17H2,(H,26,29)/b14-11+
InChIKeyXGMPVGQRLUMROM-SDNWHVSQSA-N
XLogP3.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 2547943
(E)-N-cyclopropyl-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 17390889
(E)-3-(4-bromophenyl)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enamide
CID 137433207
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
(E)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1291625
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
[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
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 28569989
(2,4-dichlorophenyl)methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2379550
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one (CID 2579481) is 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c2ccccc2N1.
What is the InChIKey of 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is XGMPVGQRLUMROM-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-24-17-27(23-8-4-2-6-21(23)26-24)25(30)14-11-18-9-12-20(13-10-18)33(31,32)28-16-15-19-5-1-3-7-22(19)28/h1-14H,15-17H2,(H,26,29)/b14-11+.
What are the key properties of 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one?
4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 459.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2579481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).