(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one

C28H23BrN2O2 — CID 56934764

IUPAC(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(Cc1ccc(Br)cc1)N(O)c1ccccc1
InChIInChI=1S/C28H23BrN2O2/c29-23-17-15-21(16-18-23)19-28(31(33)24-11-5-2-6-12-24)25-13-7-8-14-26(25)30(27(28)32)20-22-9-3-1-4-10-22/h1-18,33H,19-20H2/t28-/m1/s1
InChIKeyJQOLFKBNFFPQKY-MUUNZHRXSA-N
MW499.41 g/mol
LogP6.33
Rot. Bonds6

About (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one

(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one (PubChem CID 56934764) has the molecular formula C28H23BrN2O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
PubChem CID56934764
Molecular FormulaC28H23BrN2O2
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Name(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2[C@@]1(Cc1ccc(Br)cc1)N(O)c1ccccc1
InChIInChI=1S/C28H23BrN2O2/c29-23-17-15-21(16-18-23)19-28(31(33)24-11-5-2-6-12-24)25-13-7-8-14-26(25)30(27(28)32)20-22-9-3-1-4-10-22/h1-18,33H,19-20H2/t28-/m1/s1
InChIKeyJQOLFKBNFFPQKY-MUUNZHRXSA-N
XLogP6.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-3-(N-hydroxyanilino)-3-[(4-methoxyphenyl)methyl]indol-2-one
CID 56934766
1-benzyl-5-bromo-3-hydroxy-3-(hydroxymethyl)indol-2-one
CID 102334862
(3S)-1,3-dibenzyl-3-benzylsulfanylindol-2-one
CID 122210430
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
(3R)-1,3-dibenzyl-3-prop-2-enylindol-2-one
CID 102179958
1-[(4-bromophenyl)methyl]-4-hydroxy-3-methoxy-4-phenyl-3H-quinolin-2-one
CID 142438079
(2S)-1'-benzyl-3-(4-bromophenyl)-1,1-dioxospiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92692506
(3R)-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 1425799
1-benzyl-3-(2-bromoethyl)-3-methylindol-2-one
CID 166448944
(1S,2S,3S)-1'-benzyl-3-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-2'-oxospiro[cyclopropane-2,3'-indole]-1-carbonitrile
CID 132544009
1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1,3-dibenzyl-3-(2-methoxyphenyl)indol-2-one
CID 101480098

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one?
The IUPAC name of (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one (CID 56934764) is (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one?
The canonical SMILES for (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one is O=C1N(Cc2ccccc2)c2ccccc2[C@@]1(Cc1ccc(Br)cc1)N(O)c1ccccc1.
What is the InChIKey of (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one?
The InChIKey is JQOLFKBNFFPQKY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23BrN2O2/c29-23-17-15-21(16-18-23)19-28(31(33)24-11-5-2-6-12-24)25-13-7-8-14-26(25)30(27(28)32)20-22-9-3-1-4-10-22/h1-18,33H,19-20H2/t28-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one?
(3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one has a molecular weight of 499.41 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[(4-bromophenyl)methyl]-3-(N-hydroxyanilino)indol-2-one is sourced from PubChem (CID 56934764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).