1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

C25H22N2O5 — CID 3254620

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1
InChIInChI=1S/C25H22N2O5/c1-16-10-11-17(2)19(12-16)15-26-22-9-4-3-8-21(22)25(30,24(26)29)14-23(28)18-6-5-7-20(13-18)27(31)32/h3-13,30H,14-15H2,1-2H3
InChIKeySHVUIIZCVKNFPE-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.22
Rot. Bonds6

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

1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 3254620) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID3254620
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1
InChIInChI=1S/C25H22N2O5/c1-16-10-11-17(2)19(12-16)15-26-22-9-4-3-8-21(22)25(30,24(26)29)14-23(28)18-6-5-7-20(13-18)27(31)32/h3-13,30H,14-15H2,1-2H3
InChIKeySHVUIIZCVKNFPE-UHFFFAOYSA-N
XLogP4.22
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.22
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

(3R)-5-bromo-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40878286
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 94842767
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 40878419
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7282082
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-[(2,5-dimethylphenyl)methyl]-3-hydroxyindol-2-one
CID 1216242
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 5127142
(3S)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-oxo-2-(4-propylphenyl)ethyl]indol-2-one
CID 1425734
(3R)-1-[(2,4-dimethylphenyl)methyl]-3-hydroxy-3-phenacylindol-2-one
CID 94842760
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
(3R)-1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 40878432
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 3254620) is 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is SHVUIIZCVKNFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-10-11-17(2)19(12-16)15-26-22-9-4-3-8-21(22)25(30,24(26)29)14-23(28)18-6-5-7-20(13-18)27(31)32/h3-13,30H,14-15H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 430.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3254620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).