1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine

C12H15N5O2 — CID 4113711

IUPAC1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine
SMILES[H]/N=C(N)/N=N/c1c(O)n(C)c2ccc(OCC)cc12
InChIInChI=1S/C12H15N5O2/c1-3-19-7-4-5-9-8(6-7)10(11(18)17(9)2)15-16-12(13)14/h4-6,18H,3H2,1-2H3,(H3,13,14)/b16-15+
InChIKeyTUUYLRZUZDXKJH-FOCLMDBBSA-N
MW261.28 g/mol
LogP2.26
Rot. Bonds3

About 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine

1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine (PubChem CID 4113711) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine.

Molecular Properties

Compound Name1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine
PubChem CID4113711
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine
SMILES[H]/N=C(N)/N=N/c1c(O)n(C)c2ccc(OCC)cc12
InChIInChI=1S/C12H15N5O2/c1-3-19-7-4-5-9-8(6-7)10(11(18)17(9)2)15-16-12(13)14/h4-6,18H,3H2,1-2H3,(H3,13,14)/b16-15+
InChIKeyTUUYLRZUZDXKJH-FOCLMDBBSA-N
XLogP2.26
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine?
The IUPAC name of 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine (CID 4113711) is 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine.
What is the SMILES notation for 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine?
The canonical SMILES for 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine is [H]/N=C(N)/N=N/c1c(O)n(C)c2ccc(OCC)cc12.
What is the InChIKey of 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine?
The InChIKey is TUUYLRZUZDXKJH-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-3-19-7-4-5-9-8(6-7)10(11(18)17(9)2)15-16-12(13)14/h4-6,18H,3H2,1-2H3,(H3,13,14)/b16-15+.
What are the key properties of 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine?
1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine has a molecular weight of 261.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-2-hydroxy-1-methylindol-3-yl)iminoguanidine is sourced from PubChem (CID 4113711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).