6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol

C16H9BrN4O4 — CID 135434963

IUPAC6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIInChI=1S/C16H9BrN4O4/c17-9-6-11-8(5-12(9)21(24)25)13(16(22)19-11)15-14(20-23)7-3-1-2-4-10(7)18-15/h1-6,18-19,22H
InChIKeyDFHRUTWHYJCTMH-UHFFFAOYSA-N
MW401.18 g/mol
LogP5.09
Rot. Bonds3

About 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol

6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol (PubChem CID 135434963) has the molecular formula C16H9BrN4O4 and a molecular weight of 401.18 g/mol. Its IUPAC name is 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol.

Molecular Properties

Compound Name6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
PubChem CID135434963
Molecular FormulaC16H9BrN4O4
Molecular Weight401.18 g/mol
Exact Mass399.98
IUPAC Name6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
SMILESO=Nc1c(-c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIInChI=1S/C16H9BrN4O4/c17-9-6-11-8(5-12(9)21(24)25)13(16(22)19-11)15-14(20-23)7-3-1-2-4-10(7)18-15/h1-6,18-19,22H
InChIKeyDFHRUTWHYJCTMH-UHFFFAOYSA-N
XLogP5.09
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.18
LogP ≤ 55.09
H-Bond Donors ≤ 53
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

Indirubin-3'-monoxime
CID 3707
6-Bromoindirubin-3'-oxime
CID 448949
7-bromo-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423792
Drak2-IN-1
CID 136175114
Indirubin deriv. 8g
CID 135431642
5-iodo-Indirubin-3'-monoxime
CID 403176
5'-Fluoroindirubinoxime
CID 135398503
7-fluoro-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423790
(2''Z,3''E)-7-iodoindirubin-3''-oxime
CID 135423793
6-fluoro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135445364
3-(6-bromo-3-nitroso-1H-indol-2-yl)-1H-indol-2-ol
CID 135468043
3-[5-Bromo-1,3-dihydro-3-(hydroxyimino)-2H-indol-2-ylidene]-1,3-dihydro-5-nitro-2H-indol-2-one
CID 135468069

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The IUPAC name of 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol (CID 135434963) is 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol.
What is the SMILES notation for 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The canonical SMILES for 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol is O=Nc1c(-c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)[nH]c2ccccc12.
What is the InChIKey of 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
The InChIKey is DFHRUTWHYJCTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4O4/c17-9-6-11-8(5-12(9)21(24)25)13(16(22)19-11)15-14(20-23)7-3-1-2-4-10(7)18-15/h1-6,18-19,22H.
What are the key properties of 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol?
6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol has a molecular weight of 401.18 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-nitro-3-(3-nitroso-1H-indol-2-yl)-1H-indol-2-ol is sourced from PubChem (CID 135434963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).