2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid

C17H10BrN3O4 — CID 135566513

IUPAC2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid
SMILESO=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19-20,22H,(H,23,24)
InChIKeyNYRGLUBINWWNGC-UHFFFAOYSA-N
MW400.19 g/mol
LogP4.88
Rot. Bonds3

About 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid

2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid (PubChem CID 135566513) has the molecular formula C17H10BrN3O4 and a molecular weight of 400.19 g/mol. Its IUPAC name is 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid
PubChem CID135566513
Molecular FormulaC17H10BrN3O4
Molecular Weight400.19 g/mol
Exact Mass398.99
IUPAC Name2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid
SMILESO=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19-20,22H,(H,23,24)
InChIKeyNYRGLUBINWWNGC-UHFFFAOYSA-N
XLogP4.88
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-3-[3-(hydroxyamino)-1H-indol-2-yl]indol-2-one
CID 135423792
(3Z)-3-[2-(2-carboxyphenyl)hydrazin-1-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 135924030
4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
CID 5049636
Indirubin 2
CID 135580426
2-[2-hydroxy-7-(trifluoromethyl)-1H-indol-3-yl]-3-nitroso-1H-indole-5-carboxylic acid
CID 136239037
2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indole-5-carboxylic acid
CID 136242749
methyl 2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indole-5-carboxylate
CID 142579236
4-[[5-bromo-2-hydroxy-3-(3-nitroso-1H-indol-2-yl)indol-1-yl]methyl]-N-hydroxybenzamide
CID 156901833
3-(5-bromo-3-nitroso-1H-indol-2-yl)-6-nitro-1H-indol-2-ol
CID 135971475
N-[2-hydroxy-3-(3-nitroso-1H-indol-2-yl)-1H-indol-5-yl]-4-nitrobenzamide
CID 136175115
2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-6-carboxylic acid
CID 136226183
methyl 2-(2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylate
CID 136239022

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid (CID 135566513) is 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid is O=Nc1c(-c2c(O)[nH]c3c(Br)cccc23)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid?
The InChIKey is NYRGLUBINWWNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O4/c18-10-3-1-2-8-12(16(22)20-13(8)10)15-14(21-25)9-6-7(17(23)24)4-5-11(9)19-15/h1-6,19-20,22H,(H,23,24).
What are the key properties of 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid?
2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid has a molecular weight of 400.19 g/mol, XLogP of 4.88, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-hydroxy-1H-indol-3-yl)-3-nitroso-1H-indole-5-carboxylic acid is sourced from PubChem (CID 135566513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).