(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

C24H19FN2O6 — CID 40878371

IUPAC(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19FN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3/t24-/m1/s1
InChIKeyIOZZUISXKKRHNX-XMMPIXPASA-N
MW450.42 g/mol
LogP3.75
Rot. Bonds7

About (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one

(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 40878371) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID40878371
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C24H19FN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3/t24-/m1/s1
InChIKeyIOZZUISXKKRHNX-XMMPIXPASA-N
XLogP3.75
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.75
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

(3S)-1-benzyl-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2290553
1-[(3-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 66523117
(3S)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 1252656
1-[(3-fluorophenyl)methyl]-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 3442140
ethyl 2-[(3R)-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 1341771
1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 3708418
(3R)-1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2208142
(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878364
5-bromo-1-[(4-bromophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17077866
1-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 45259060
(3S)-5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 40875570
5-chloro-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 3622200

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 40878371) is (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(F)c3)c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is IOZZUISXKKRHNX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19FN2O6/c1-33-22-10-9-16(12-20(22)27(31)32)21(28)13-24(30)18-7-2-3-8-19(18)26(23(24)29)14-15-5-4-6-17(25)11-15/h2-12,30H,13-14H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one?
(3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 450.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 40878371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).