1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

C15H21N5O — CID 135410312

IUPAC1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+
InChIKeyXOIKMYVDZKDZFH-VXLYETTFSA-N
MW287.37 g/mol
LogP2.30
Rot. Bonds6

About 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135410312) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Name1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135410312
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+
InChIKeyXOIKMYVDZKDZFH-VXLYETTFSA-N
XLogP2.30
TPSA98.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 135410312) is 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is XOIKMYVDZKDZFH-VXLYETTFSA-N. The full InChI is InChI=1S/C15H21N5O/c1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b19-10+.
What are the key properties of 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 287.37 g/mol, XLogP of 2.30, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135410312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).