[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate

C18H11BrN4O5 — CID 135431642

IUPAC[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C18H11BrN4O5/c1-8(24)28-22-16-9-4-2-3-5-12(9)20-17(16)15-10-6-14(23(26)27)11(19)7-13(10)21-18(15)25/h2-7,21,25H,1H3/b22-16+
InChIKeyKNJDUDNAWDSIMB-CJLVFECKSA-N
MW443.21 g/mol
LogP3.95
Rot. Bonds3

About [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate

[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate (PubChem CID 135431642) has the molecular formula C18H11BrN4O5 and a molecular weight of 443.21 g/mol. Its IUPAC name is [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate
PubChem CID135431642
Molecular FormulaC18H11BrN4O5
Molecular Weight443.21 g/mol
Exact Mass441.99
IUPAC Name[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate
SMILESCC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21
InChIInChI=1S/C18H11BrN4O5/c1-8(24)28-22-16-9-4-2-3-5-12(9)20-17(16)15-10-6-14(23(26)27)11(19)7-13(10)21-18(15)25/h2-7,21,25H,1H3/b22-16+
InChIKeyKNJDUDNAWDSIMB-CJLVFECKSA-N
XLogP3.95
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[2-(6-bromo-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] 2,2-dimethylpent-4-ynoate
CID 137106918
5-bromo-3-[(3E)-3-[2-[methyl(3-methylbutyl)amino]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 136980960
(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
CID 162661553
(1R,4R)-1-tert-butyl-5-[2-[(E)-[2-(5-chloro-2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170551255
5-bromo-3-[3-[2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 169132952
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-[[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethanone
CID 169132941
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739
3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 162670039
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[2-hydroxy-5-methyl-3-(3-oxoindol-2-yl)-1H-indol-6-yl]oxy]oxane-2-carboxylic acid
CID 135515594
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
N-(9-hydroxyimino-3-nitrofluoren-2-yl)acetamide
CID 3644095

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The IUPAC name of [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate (CID 135431642) is [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The canonical SMILES for [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate is CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21.
What is the InChIKey of [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
The InChIKey is KNJDUDNAWDSIMB-CJLVFECKSA-N. The full InChI is InChI=1S/C18H11BrN4O5/c1-8(24)28-22-16-9-4-2-3-5-12(9)20-17(16)15-10-6-14(23(26)27)11(19)7-13(10)21-18(15)25/h2-7,21,25H,1H3/b22-16+.
What are the key properties of [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate?
[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate has a molecular weight of 443.21 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate is sourced from PubChem (CID 135431642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).