(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one

C23H18BrNO3S — CID 41281297

IUPAC(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C1c2ccccc2CC[C@@H]1[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C23H18BrNO3S/c24-15-8-10-20-19(12-15)23(28,22(27)25(20)13-16-5-3-11-29-16)18-9-7-14-4-1-2-6-17(14)21(18)26/h1-6,8,10-12,18,28H,7,9,13H2/t18-,23-/m0/s1
InChIKeyVZWLILNFPNMYLY-MBSDFSHPSA-N
MW468.37 g/mol
LogP4.69
Rot. Bonds3

About (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one

(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 41281297) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID41281297
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Name(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C1c2ccccc2CC[C@@H]1[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21
InChIInChI=1S/C23H18BrNO3S/c24-15-8-10-20-19(12-15)23(28,22(27)25(20)13-16-5-3-11-29-16)18-9-7-14-4-1-2-6-17(14)21(18)26/h1-6,8,10-12,18,28H,7,9,13H2/t18-,23-/m0/s1
InChIKeyVZWLILNFPNMYLY-MBSDFSHPSA-N
XLogP4.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one (CID 41281297) is (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one is O=C1c2ccccc2CC[C@@H]1[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is VZWLILNFPNMYLY-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c24-15-8-10-20-19(12-15)23(28,22(27)25(20)13-16-5-3-11-29-16)18-9-7-14-4-1-2-6-17(14)21(18)26/h1-6,8,10-12,18,28H,7,9,13H2/t18-,23-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one?
(3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 468.37 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-3-[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 41281297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).