(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol

C18H15N5O5 — CID 162661553

IUPAC(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
SMILESNCCO/N=C1/C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccc(O)cc21
InChIInChI=1S/C18H15N5O5/c19-5-6-28-22-16-12-8-10(24)2-4-14(12)20-17(16)15-11-7-9(23(26)27)1-3-13(11)21-18(15)25/h1-4,7-8,21,24-25H,5-6,19H2/b22-16+
InChIKeyXNZNOSVRBXIJSU-CJLVFECKSA-N
MW381.35 g/mol
LogP2.30
Rot. Bonds5

About (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol

(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol (PubChem CID 162661553) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol.

Molecular Properties

Compound Name(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
PubChem CID162661553
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol
SMILESNCCO/N=C1/C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccc(O)cc21
InChIInChI=1S/C18H15N5O5/c19-5-6-28-22-16-12-8-10(24)2-4-14(12)20-17(16)15-11-7-9(23(26)27)1-3-13(11)21-18(15)25/h1-4,7-8,21,24-25H,5-6,19H2/b22-16+
InChIKeyXNZNOSVRBXIJSU-CJLVFECKSA-N
XLogP2.30
TPSA159.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-3-(2-morpholin-4-ylethoxyimino)indol-5-ol;hydrochloride
CID 162664087
3-[(3E)-5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol;hydrochloride
CID 155069281
3-[(3E)-5-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxyimino]indol-2-yl]-5-nitro-1H-indol-2-ol
CID 155069277
3-[(3E)-5-fluoro-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-5-nitro-1H-indol-2-ol
CID 142752471
5-fluoro-3-[5-fluoro-3-(2-piperidin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 142579241
5-fluoro-3-[(3E)-5-fluoro-3-(2-morpholin-4-ylethoxyimino)indol-2-yl]-1H-indol-2-ol;hydrochloride
CID 142752483
methyl 3-[(3E)-3-(2-bromoethoxyimino)indol-2-yl]-2-hydroxy-1H-indole-5-carboxylate
CID 142579235
3-[(3E)-5-bromo-3-(2-piperazin-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 135779823
5-bromo-3-[3-(2-piperazine-1,4-diium-1-ylethoxyimino)indol-2-yl]-1H-indol-2-ol
CID 147783468
[amino(sulfanyl)methylidene]-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]azanium
CID 91932643
[(E)-[2-(6-bromo-2-hydroxy-5-nitro-1H-indol-3-yl)indol-3-ylidene]amino] acetate
CID 135431642
5-fluoro-3-[(3E)-3-[2-(piperidin-4-ylamino)ethoxyimino]indol-2-yl]-1H-indol-2-ol
CID 142752486

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol?
The IUPAC name of (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol (CID 162661553) is (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol.
What is the SMILES notation for (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol?
The canonical SMILES for (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol is NCCO/N=C1/C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccc(O)cc21.
What is the InChIKey of (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol?
The InChIKey is XNZNOSVRBXIJSU-CJLVFECKSA-N. The full InChI is InChI=1S/C18H15N5O5/c19-5-6-28-22-16-12-8-10(24)2-4-14(12)20-17(16)15-11-7-9(23(26)27)1-3-13(11)21-18(15)25/h1-4,7-8,21,24-25H,5-6,19H2/b22-16+.
What are the key properties of (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol?
(3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol has a molecular weight of 381.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-aminoethoxyimino)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)indol-5-ol is sourced from PubChem (CID 162661553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).