5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one

C23H18BrNO3S — CID 17131320

IUPAC5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(/C=C/c1ccccc1)CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C23H18BrNO3S/c24-17-9-11-21-20(13-17)23(28,22(27)25(21)15-19-7-4-12-29-19)14-18(26)10-8-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-8+
InChIKeyNLGZAOSDWIYQIT-CSKARUKUSA-N
MW468.37 g/mol
LogP4.92
Rot. Bonds6

About 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one

5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 17131320) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID17131320
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Name5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(/C=C/c1ccccc1)CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C23H18BrNO3S/c24-17-9-11-21-20(13-17)23(28,22(27)25(21)15-19-7-4-12-29-19)14-18(26)10-8-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-8+
InChIKeyNLGZAOSDWIYQIT-CSKARUKUSA-N
XLogP4.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one (CID 17131320) is 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one is O=C(/C=C/c1ccccc1)CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is NLGZAOSDWIYQIT-CSKARUKUSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c24-17-9-11-21-20(13-17)23(28,22(27)25(21)15-19-7-4-12-29-19)14-18(26)10-8-16-5-2-1-3-6-16/h1-13,28H,14-15H2/b10-8+.
What are the key properties of 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one?
5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 468.37 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 17131320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).