(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

C24H20N2O6 — CID 2290553

IUPAC(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N2O6/c1-32-22-12-11-17(13-20(22)26(30)31)21(27)14-24(29)18-9-5-6-10-19(18)25(23(24)28)15-16-7-3-2-4-8-16/h2-13,29H,14-15H2,1H3/t24-/m0/s1
InChIKeyDLDYLEMTDXIVQY-DEOSSOPVSA-N
MW432.43 g/mol
LogP3.61
Rot. Bonds7

About (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 2290553) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID2290553
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N2O6/c1-32-22-12-11-17(13-20(22)26(30)31)21(27)14-24(29)18-9-5-6-10-19(18)25(23(24)28)15-16-7-3-2-4-8-16/h2-13,29H,14-15H2,1H3/t24-/m0/s1
InChIKeyDLDYLEMTDXIVQY-DEOSSOPVSA-N
XLogP3.61
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 66523117
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878371
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 3622200
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 40875570
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 2290553) is (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is DLDYLEMTDXIVQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-32-22-12-11-17(13-20(22)26(30)31)21(27)14-24(29)18-9-5-6-10-19(18)25(23(24)28)15-16-7-3-2-4-8-16/h2-13,29H,14-15H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 432.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 2290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).