(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one

C19H18N2O5 — CID 1265256

IUPAC(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N2O5/c1-12(2)20-16-9-4-3-8-15(16)19(24,18(20)23)11-17(22)13-6-5-7-14(10-13)21(25)26/h3-10,12,24H,11H2,1-2H3/t19-/m0/s1
InChIKeyKDAMWLREFUTWDR-IBGZPJMESA-N
MW354.36 g/mol
LogP2.81
Rot. Bonds5

About (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one

(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one (PubChem CID 1265256) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
PubChem CID1265256
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIInChI=1S/C19H18N2O5/c1-12(2)20-16-9-4-3-8-15(16)19(24,18(20)23)11-17(22)13-6-5-7-14(10-13)21(25)26/h3-10,12,24H,11H2,1-2H3/t19-/m0/s1
InChIKeyKDAMWLREFUTWDR-IBGZPJMESA-N
XLogP2.81
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.81
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
3-hydroxy-1-(3-methylbutyl)-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 5127142
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(2-phenylethyl)indol-2-one
CID 1316626
(3R)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(piperidin-1-ylmethyl)indol-2-one
CID 7357496
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-(3-phenylpropyl)indol-2-one
CID 3819208
1-[(2,5-dimethylphenyl)methyl]-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 3254620
(3S)-3-hydroxy-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1-propan-2-ylindol-2-one
CID 1075400
3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-[(4-phenylpiperazin-1-yl)methyl]indol-2-one
CID 17088484
(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
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502313
(3R)-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 7281024

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one (CID 1265256) is (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one is CC(C)N1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one?
The InChIKey is KDAMWLREFUTWDR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(2)20-16-9-4-3-8-15(16)19(24,18(20)23)11-17(22)13-6-5-7-14(10-13)21(25)26/h3-10,12,24H,11H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one?
(3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one has a molecular weight of 354.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]-1-propan-2-ylindol-2-one is sourced from PubChem (CID 1265256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).