(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one

C24H20N2O6 — CID 42588490

IUPAC(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O6/c1-32-19-12-8-17(9-13-19)22(27)14-24(29)20-4-2-3-5-21(20)25(23(24)28)15-16-6-10-18(11-7-16)26(30)31/h2-13,29H,14-15H2,1H3/t24-/m0/s1
InChIKeyZNQUDZLFZRTMDS-DEOSSOPVSA-N
MW432.43 g/mol
LogP3.61
Rot. Bonds7

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

(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one (PubChem CID 42588490) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
PubChem CID42588490
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1
InChIInChI=1S/C24H20N2O6/c1-32-19-12-8-17(9-13-19)22(27)14-24(29)20-4-2-3-5-21(20)25(23(24)28)15-16-6-10-18(11-7-16)26(30)31/h2-13,29H,14-15H2,1H3/t24-/m0/s1
InChIKeyZNQUDZLFZRTMDS-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

(3R)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588493
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 40823335
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
(3R)-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 7353308
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 2910365
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 3747127
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one (CID 42588490) is (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one is COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one?
The InChIKey is ZNQUDZLFZRTMDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-32-19-12-8-17(9-13-19)22(27)14-24(29)20-4-2-3-5-21(20)25(23(24)28)15-16-6-10-18(11-7-16)26(30)31/h2-13,29H,14-15H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one?
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]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)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one is sourced from PubChem (CID 42588490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).