3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride

C15H21ClN4O3 — CID 135964747

IUPAC3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride
SMILESCCN(CC)CC/N=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-3-18(4-2)8-7-16-10-13-12-9-11(19(21)22)5-6-14(12)17-15(13)20;/h5-6,9-10,17,20H,3-4,7-8H2,1-2H3;1H/b16-10+;
InChIKeyFRTFXMRERNQQHL-QFHYWFJHSA-N
MW340.81 g/mol
LogP2.96
Rot. Bonds7

About 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride

3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride (PubChem CID 135964747) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride
PubChem CID135964747
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Name3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride
SMILESCCN(CC)CC/N=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C15H20N4O3.ClH/c1-3-18(4-2)8-7-16-10-13-12-9-11(19(21)22)5-6-14(12)17-15(13)20;/h5-6,9-10,17,20H,3-4,7-8H2,1-2H3;1H/b16-10+;
InChIKeyFRTFXMRERNQQHL-QFHYWFJHSA-N
XLogP2.96
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]acetamide
CID 4658670
3-[(2-methoxy-4-nitrophenyl)iminomethyl]-1H-indol-2-ol
CID 5060153
1-N,4-N-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzene-1,4-dicarboxamide
CID 135486408
2-(4-ethylphenyl)-5-nitro-1H-indole-3-carbaldehyde
CID 3736320
N,N'-bis[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]octanediamide
CID 135544236
3-[N-[4-[2-[ethyl(2-hydroxyethyl)amino]ethyl]phenyl]-C-phenylcarbonimidoyl]-5-nitro-1H-indol-2-ol
CID 135622002
N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]benzenesulfonamide
CID 3718763
[(E)-2-(2-hydroxy-5-nitro-1H-indol-3-yl)-1-phenylethenyl]iminothiourea
CID 135891325
3-ethyl-2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]quinazolin-4-one
CID 135839887
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride?
The IUPAC name of 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride (CID 135964747) is 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride.
What is the SMILES notation for 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride?
The canonical SMILES for 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride is CCN(CC)CC/N=C/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride?
The InChIKey is FRTFXMRERNQQHL-QFHYWFJHSA-N. The full InChI is InChI=1S/C15H20N4O3.ClH/c1-3-18(4-2)8-7-16-10-13-12-9-11(19(21)22)5-6-14(12)17-15(13)20;/h5-6,9-10,17,20H,3-4,7-8H2,1-2H3;1H/b16-10+;.
What are the key properties of 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride?
3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyliminomethyl]-5-nitro-1H-indol-2-ol;hydrochloride is sourced from PubChem (CID 135964747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).