(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one

C17H14N2O5 — CID 6927066

IUPAC(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H14N2O5/c1-18-14-5-3-2-4-13(14)17(22,16(18)21)10-15(20)11-6-8-12(9-7-11)19(23)24/h2-9,22H,10H2,1H3/t17-/m0/s1
InChIKeyYUKLIBYIOFJUNF-KRWDZBQOSA-N
MW326.31 g/mol
LogP2.03
Rot. Bonds4

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

(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (PubChem CID 6927066) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
PubChem CID6927066
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
SMILESCN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C17H14N2O5/c1-18-14-5-3-2-4-13(14)17(22,16(18)21)10-15(20)11-6-8-12(9-7-11)19(23)24/h2-9,22H,10H2,1H3/t17-/m0/s1
InChIKeyYUKLIBYIOFJUNF-KRWDZBQOSA-N
XLogP2.03
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.03
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

(3S)-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 791129
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 2883376
3-hydroxy-1-(2-methylprop-2-enyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3439472
3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-methyl-5-nitroindol-2-one
CID 2949052
3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 2924926
3-hydroxy-1-methyl-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 3527492
(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
(3S)-3-hydroxy-1-methyl-3-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]indol-2-one
CID 772929

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one (CID 6927066) is (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is CN1C(=O)[C@](O)(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
The InChIKey is YUKLIBYIOFJUNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-18-14-5-3-2-4-13(14)17(22,16(18)21)10-15(20)11-6-8-12(9-7-11)19(23)24/h2-9,22H,10H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one?
(3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one has a molecular weight of 326.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 6927066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).