(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

C25H21BrN2O5 — CID 40878286

IUPAC(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)c1
InChIInChI=1S/C25H21BrN2O5/c1-15-6-7-16(2)18(10-15)14-27-22-9-8-19(26)12-21(22)25(31,24(27)30)13-23(29)17-4-3-5-20(11-17)28(32)33/h3-12,31H,13-14H2,1-2H3/t25-/m1/s1
InChIKeyQLOLZUDTSVBBEW-RUZDIDTESA-N
MW509.36 g/mol
LogP4.98
Rot. Bonds6

About (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 40878286) has the molecular formula C25H21BrN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID40878286
Molecular FormulaC25H21BrN2O5
Molecular Weight509.36 g/mol
Exact Mass508.06
IUPAC Name(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)c1
InChIInChI=1S/C25H21BrN2O5/c1-15-6-7-16(2)18(10-15)14-27-22-9-8-19(26)12-21(22)25(31,24(27)30)13-23(29)17-4-3-5-20(11-17)28(32)33/h3-12,31H,13-14H2,1-2H3/t25-/m1/s1
InChIKeyQLOLZUDTSVBBEW-RUZDIDTESA-N
XLogP4.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3R)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522855
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 27522856
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 41145196
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40878298
(3S)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 41145203
5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 3625359
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
5-bromo-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 17077739
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-[(2,4-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 40878389

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 40878286) is (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3cc(Br)ccc32)c1.
What is the InChIKey of (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is QLOLZUDTSVBBEW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21BrN2O5/c1-15-6-7-16(2)18(10-15)14-27-22-9-8-19(26)12-21(22)25(31,24(27)30)13-23(29)17-4-3-5-20(11-17)28(32)33/h3-12,31H,13-14H2,1-2H3/t25-/m1/s1.
What are the key properties of (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 509.36 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40878286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).