(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

C24H19BrN2O5 — CID 27522889

IUPAC(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19BrN2O5/c25-18-8-11-21-20(14-18)24(30,15-22(28)17-6-9-19(10-7-17)27(31)32)23(29)26(21)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m1/s1
InChIKeyVWCWVBBTGWLLPT-XMMPIXPASA-N
MW495.33 g/mol
LogP4.41
Rot. Bonds7

About (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one

(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (PubChem CID 27522889) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
PubChem CID27522889
Molecular FormulaC24H19BrN2O5
Molecular Weight495.33 g/mol
Exact Mass494.05
IUPAC Name(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
SMILESO=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H19BrN2O5/c25-18-8-11-21-20(14-18)24(30,15-22(28)17-6-9-19(10-7-17)27(31)32)23(29)26(21)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m1/s1
InChIKeyVWCWVBBTGWLLPT-XMMPIXPASA-N
XLogP4.41
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.41
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

(3S)-5-bromo-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 124536071
(3S)-5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 40774019
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
(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
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 41339060
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
(3R)-1-benzyl-5-bromo-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 27522874
(3S)-5-chloro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 7312891

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one (CID 27522889) is (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
The InChIKey is VWCWVBBTGWLLPT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19BrN2O5/c25-18-8-11-21-20(14-18)24(30,15-22(28)17-6-9-19(10-7-17)27(31)32)23(29)26(21)13-12-16-4-2-1-3-5-16/h1-11,14,30H,12-13,15H2/t24-/m1/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one?
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one has a molecular weight of 495.33 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 27522889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).