2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one

C16H9N3O4 — CID 135418376

IUPAC2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C16H9N3O4/c20-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(19(22)23)5-6-12(10)18-16(13)21/h1-7,18,21H
InChIKeySJVVUBXEQRYTIE-UHFFFAOYSA-N
MW307.26 g/mol
LogP3.10
Rot. Bonds2

About 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one

2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one (PubChem CID 135418376) has the molecular formula C16H9N3O4 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
PubChem CID135418376
Molecular FormulaC16H9N3O4
Molecular Weight307.26 g/mol
Exact Mass307.06
IUPAC Name2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C16H9N3O4/c20-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(19(22)23)5-6-12(10)18-16(13)21/h1-7,18,21H
InChIKeySJVVUBXEQRYTIE-UHFFFAOYSA-N
XLogP3.10
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
CID 10177
Indirubin-5-sulfonate
CID 3708
5-Bromoindirubin
CID 403165
Indirubin deriv. 12a
CID 135421123
6-Bromoindirubin
CID 135421124
Indirubin deriv. 5d
CID 135421126
Indirubin deriv. 5c
CID 135421127
6-Vinylindirubin
CID 135421128
6-Fluoroindirubin
CID 135421129
6-Bromo-5-nitroindirubin
CID 135421132
5-Nitro-3-phenyl-1H-indole-2-carboxylic acid
CID 700784
1,3-Dihydro-1-acetyl-3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-2H-indol-2-one
CID 135512880

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The IUPAC name of 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one (CID 135418376) is 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one.
What is the SMILES notation for 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The canonical SMILES for 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one is O=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21.
What is the InChIKey of 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
The InChIKey is SJVVUBXEQRYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O4/c20-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(19(22)23)5-6-12(10)18-16(13)21/h1-7,18,21H.
What are the key properties of 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one?
2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one has a molecular weight of 307.26 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-one is sourced from PubChem (CID 135418376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).