(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine

C44H48N8O8 — CID 139058089

IUPAC(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine
SMILESCOc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C
InChIInChI=1S/4C11H12N2O2/c4*1-13-7-8(6-12-14)10-5-9(15-2)3-4-11(10)13/h4*3-7,14H,1-2H3/b4*12-6+
InChIKeyCIQCHAZFCWCQJQ-HYNYXTCNSA-N
MW816.92 g/mol
LogP7.98
Rot. Bonds8

About (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine

(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine (PubChem CID 139058089) has the molecular formula C44H48N8O8 and a molecular weight of 816.92 g/mol. Its IUPAC name is (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine
PubChem CID139058089
Molecular FormulaC44H48N8O8
Molecular Weight816.92 g/mol
Exact Mass816.36
IUPAC Name(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine
SMILESCOc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C
InChIInChI=1S/4C11H12N2O2/c4*1-13-7-8(6-12-14)10-5-9(15-2)3-4-11(10)13/h4*3-7,14H,1-2H3/b4*12-6+
InChIKeyCIQCHAZFCWCQJQ-HYNYXTCNSA-N
XLogP7.98
TPSA187.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine with MolForge

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Related Compounds

[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
1H-Indole, 3,3'-methylenebis[5-methoxy-
CID 9944370
[2-(5-Methoxy-1-methyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44263956
[2-(1-Ethyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine (1.5C2H2O4)
CID 10800458
[2-(1-Isopropyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine(C4H4O4)
CID 10825266
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
CID 12989853
8-methoxy-2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54581997
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-8-methoxy-5-(2-(6-methyl-3-pyridyl)ethyl)-2-propyl-
CID 209926
2-(5-methoxy-1-propylindol-3-yl)-N,N-dimethylethanamine
CID 10777767
2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-1-methyl-ethylamine
CID 14739628
(E)-4-(2-(5-methoxy-1-methyl-1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide
CID 24761063
[2-(5-Methoxy-1-phenyl-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 44327972

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine (CID 139058089) is (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine is COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.COc1ccc2c(c1)c(/C=N/O)cn2C.
What is the InChIKey of (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine?
The InChIKey is CIQCHAZFCWCQJQ-HYNYXTCNSA-N. The full InChI is InChI=1S/4C11H12N2O2/c4*1-13-7-8(6-12-14)10-5-9(15-2)3-4-11(10)13/h4*3-7,14H,1-2H3/b4*12-6+.
What are the key properties of (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine?
(NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine has a molecular weight of 816.92 g/mol, XLogP of 7.98, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-methoxy-1-methylindol-3-yl)methylidene]hydroxylamine is sourced from PubChem (CID 139058089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).