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

C16H23N5O — CID 136623697

IUPAC1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
SMILES[H]/N=C(\N)N(CCCCC)/N=C/c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18)/b20-11+
InChIKeyIXUPMTLCYFQNOB-RGVLZGJSSA-N
MW301.39 g/mol
LogP2.90
Rot. Bonds7

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

1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine (PubChem CID 136623697) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine.

Molecular Properties

Compound Name1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
PubChem CID136623697
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
SMILES[H]/N=C(\N)N(CCCCC)/N=C/c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18)/b20-11+
InChIKeyIXUPMTLCYFQNOB-RGVLZGJSSA-N
XLogP2.90
TPSA90.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
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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Related Compounds

(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
CID 135797835
(5-methoxy-1H-indol-3-yl)methanimine;2-pentylguanidine
CID 142314543
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135438347
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922861
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The IUPAC name of 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine (CID 136623697) is 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine.
What is the SMILES notation for 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The canonical SMILES for 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine is [H]/N=C(\N)N(CCCCC)/N=C/c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The InChIKey is IXUPMTLCYFQNOB-RGVLZGJSSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18)/b20-11+.
What are the key properties of 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine has a molecular weight of 301.39 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine is sourced from PubChem (CID 136623697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).