3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

C19H16N2O5 — CID 2924926

IUPAC3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H16N2O5/c1-2-11-20-16-6-4-3-5-15(16)19(24,18(20)23)12-17(22)13-7-9-14(10-8-13)21(25)26/h2-10,24H,1,11-12H2
InChIKeyJXPVSVSHBMGRAE-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.59
Rot. Bonds6

About 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one

3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (PubChem CID 2924926) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
PubChem CID2924926
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C19H16N2O5/c1-2-11-20-16-6-4-3-5-15(16)19(24,18(20)23)12-17(22)13-7-9-14(10-8-13)21(25)26/h2-10,24H,1,11-12H2
InChIKeyJXPVSVSHBMGRAE-UHFFFAOYSA-N
XLogP2.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
(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
(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 40823335
3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2924908
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088485
3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1-prop-2-enylindol-2-one
CID 2945096
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one (CID 2924926) is 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
The InChIKey is JXPVSVSHBMGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-2-11-20-16-6-4-3-5-15(16)19(24,18(20)23)12-17(22)13-7-9-14(10-8-13)21(25)26/h2-10,24H,1,11-12H2.
What are the key properties of 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one?
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one has a molecular weight of 352.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 2924926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).