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

C17H13BrN2O5 — CID 7281198

IUPAC(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O5/c1-19-14-6-5-11(18)8-13(14)17(23,16(19)22)9-15(21)10-3-2-4-12(7-10)20(24)25/h2-8,23H,9H2,1H3/t17-/m0/s1
InChIKeyWOPIWOWQZLKLDI-KRWDZBQOSA-N
MW405.20 g/mol
LogP2.79
Rot. Bonds4

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

(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 7281198) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID7281198
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Name(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21
InChIInChI=1S/C17H13BrN2O5/c1-19-14-6-5-11(18)8-13(14)17(23,16(19)22)9-15(21)10-3-2-4-12(7-10)20(24)25/h2-8,23H,9H2,1H3/t17-/m0/s1
InChIKeyWOPIWOWQZLKLDI-KRWDZBQOSA-N
XLogP2.79
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 52.79
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'}

Analyze (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
5-bromo-3-hydroxy-1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17138995
(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 2949052
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 95731348
5-bromo-3-hydroxy-1-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 66523028
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 7479372
(3R)-5-bromo-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 27522889

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 7281198) is (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is CN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is WOPIWOWQZLKLDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-19-14-6-5-11(18)8-13(14)17(23,16(19)22)9-15(21)10-3-2-4-12(7-10)20(24)25/h2-8,23H,9H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 405.20 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 7281198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).