3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one

C20H18N2O5 — CID 3439472

IUPAC3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C20H18N2O5/c1-13(2)12-21-17-6-4-3-5-16(17)20(25,19(21)24)11-18(23)14-7-9-15(10-8-14)22(26)27/h3-10,25H,1,11-12H2,2H3
InChIKeyRHISCDXBTUHUMT-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.98
Rot. Bonds6

About 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one

3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 3439472) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID3439472
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C20H18N2O5/c1-13(2)12-21-17-6-4-3-5-16(17)20(25,19(21)24)11-18(23)14-7-9-15(10-8-14)22(26)27/h3-10,25H,1,11-12H2,2H3
InChIKeyRHISCDXBTUHUMT-UHFFFAOYSA-N
XLogP2.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.98
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-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 6927066
(3S)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255704
(3R)-3-hydroxy-1-(2-methylprop-2-enyl)-3-(2-naphthalen-2-yl-2-oxoethyl)indol-2-one
CID 1255705
(3S)-1-[(2-chlorophenyl)methyl]-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 40874850
(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
3-hydroxy-1-(naphthalen-2-ylmethyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 17078032
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088485
3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-(2-methylprop-2-enyl)indol-2-one
CID 17078138
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407
(3R)-3-[2-(4-cyclohexylphenyl)-2-oxoethyl]-3-hydroxy-1-[(4-nitrophenyl)methyl]indol-2-one
CID 40823335

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (CID 3439472) is 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is RHISCDXBTUHUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(2)12-21-17-6-4-3-5-16(17)20(25,19(21)24)11-18(23)14-7-9-15(10-8-14)22(26)27/h3-10,25H,1,11-12H2,2H3.
What are the key properties of 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 366.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 3439472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).