3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

C21H22N2O5 — CID 5127142

IUPAC3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCC(C)CCN1C(=O)C(O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H22N2O5/c1-14(2)10-11-22-18-9-4-3-8-17(18)21(26,20(22)25)13-19(24)15-6-5-7-16(12-15)23(27)28/h3-9,12,14,26H,10-11,13H2,1-2H3
InChIKeyWXMPSBZPTGFJLU-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.45
Rot. Bonds7

About 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one

3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 5127142) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID5127142
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCC(C)CCN1C(=O)C(O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C21H22N2O5/c1-14(2)10-11-22-18-9-4-3-8-17(18)21(26,20(22)25)13-19(24)15-6-5-7-16(12-15)23(27)28/h3-9,12,14,26H,10-11,13H2,1-2H3
InChIKeyWXMPSBZPTGFJLU-UHFFFAOYSA-N
XLogP3.45
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.45
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

1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
CID 1265256
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
CID 3819208
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088484
(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
(3S)-5-bromo-3-hydroxy-1-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 7281198
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one (CID 5127142) is 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is CC(C)CCN1C(=O)C(O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is WXMPSBZPTGFJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-14(2)10-11-22-18-9-4-3-8-17(18)21(26,20(22)25)13-19(24)15-6-5-7-16(12-15)23(27)28/h3-9,12,14,26H,10-11,13H2,1-2H3.
What are the key properties of 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one?
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 382.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 5127142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).