1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one

C21H16N2O4 — CID 101498457

IUPAC1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)C1(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O4/c24-20-16-10-4-6-12-18(16)22(14-15-8-2-1-3-9-15)21(20,25)17-11-5-7-13-19(17)23(26)27/h1-13,25H,14H2
InChIKeyDEGHTYJJFZPQAC-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.64
Rot. Bonds4

About 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one

1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one (PubChem CID 101498457) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one.

Molecular Properties

Compound Name1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one
PubChem CID101498457
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)C1(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O4/c24-20-16-10-4-6-12-18(16)22(14-15-8-2-1-3-9-15)21(20,25)17-11-5-7-13-19(17)23(26)27/h1-13,25H,14H2
InChIKeyDEGHTYJJFZPQAC-UHFFFAOYSA-N
XLogP3.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.64
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

2-hydroxy-1-(methoxymethyl)-2-(2-nitrophenyl)indol-3-one
CID 101498454
2-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)indol-3-one
CID 101498458
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 125491766
1,1'-dibenzylspiro[3H-quinazoline-2,2'-indole]-3',4-dione
CID 12582829
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
9-methyl-9-(2-nitrophenyl)fluorene
CID 129293080
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one?
The IUPAC name of 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one (CID 101498457) is 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one.
What is the SMILES notation for 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one?
The canonical SMILES for 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one is O=C1c2ccccc2N(Cc2ccccc2)C1(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one?
The InChIKey is DEGHTYJJFZPQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-20-16-10-4-6-12-18(16)22(14-15-8-2-1-3-9-15)21(20,25)17-11-5-7-13-19(17)23(26)27/h1-13,25H,14H2.
What are the key properties of 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one?
1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one has a molecular weight of 360.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one is sourced from PubChem (CID 101498457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).