1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine

C21H25N5O — CID 172929920

IUPAC1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCCc1cc(O)cc2c(/C=N/N/C(N)=N/CCc3ccc(C)cc3)c[nH]c12
InChIInChI=1S/C21H25N5O/c1-3-16-10-18(27)11-19-17(12-24-20(16)19)13-25-26-21(22)23-9-8-15-6-4-14(2)5-7-15/h4-7,10-13,24,27H,3,8-9H2,1-2H3,(H3,22,23,26)/b25-13+
InChIKeyFEOVKCUPOVFERI-DHRITJCHSA-N
MW363.47 g/mol
LogP3.23
Rot. Bonds6

About 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine

1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine (PubChem CID 172929920) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine
PubChem CID172929920
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine
SMILESCCc1cc(O)cc2c(/C=N/N/C(N)=N/CCc3ccc(C)cc3)c[nH]c12
InChIInChI=1S/C21H25N5O/c1-3-16-10-18(27)11-19-17(12-24-20(16)19)13-25-26-21(22)23-9-8-15-6-4-14(2)5-7-15/h4-7,10-13,24,27H,3,8-9H2,1-2H3,(H3,22,23,26)/b25-13+
InChIKeyFEOVKCUPOVFERI-DHRITJCHSA-N
XLogP3.23
TPSA98.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine?
The IUPAC name of 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine (CID 172929920) is 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine is CCc1cc(O)cc2c(/C=N/N/C(N)=N/CCc3ccc(C)cc3)c[nH]c12.
What is the InChIKey of 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine?
The InChIKey is FEOVKCUPOVFERI-DHRITJCHSA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-16-10-18(27)11-19-17(12-24-20(16)19)13-25-26-21(22)23-9-8-15-6-4-14(2)5-7-15/h4-7,10-13,24,27H,3,8-9H2,1-2H3,(H3,22,23,26)/b25-13+.
What are the key properties of 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine?
1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine has a molecular weight of 363.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(7-ethyl-5-hydroxy-1H-indol-3-yl)methylideneamino]-2-[2-(4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 172929920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).