[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide

C26H27N3O2 — CID 142003539

IUPAC[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1O.[H]/N=C/c1cccc2c1ccn2Cc1ccc(CC)cc1
InChIInChI=1S/C18H18N2.C8H9NO2/c1-2-14-6-8-15(9-7-14)13-20-11-10-17-16(12-19)4-3-5-18(17)20;1-5-4-6(8(9)11)2-3-7(5)10/h3-12,19H,2,13H2,1H3;2-4,10H,1H3,(H2,9,11)/b19-12+;
InChIKeyUTAMGEDTZVUHCQ-NNTHFVATSA-N
MW413.52 g/mol
LogP5.05
Rot. Bonds5

About [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide

[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide (PubChem CID 142003539) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide.

Molecular Properties

Compound Name[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide
PubChem CID142003539
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1O.[H]/N=C/c1cccc2c1ccn2Cc1ccc(CC)cc1
InChIInChI=1S/C18H18N2.C8H9NO2/c1-2-14-6-8-15(9-7-14)13-20-11-10-17-16(12-19)4-3-5-18(17)20;1-5-4-6(8(9)11)2-3-7(5)10/h3-12,19H,2,13H2,1H3;2-4,10H,1H3,(H2,9,11)/b19-12+;
InChIKeyUTAMGEDTZVUHCQ-NNTHFVATSA-N
XLogP5.05
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide?
The IUPAC name of [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide (CID 142003539) is [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide.
What is the SMILES notation for [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide?
The canonical SMILES for [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide is Cc1cc(C(N)=O)ccc1O.[H]/N=C/c1cccc2c1ccn2Cc1ccc(CC)cc1.
What is the InChIKey of [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide?
The InChIKey is UTAMGEDTZVUHCQ-NNTHFVATSA-N. The full InChI is InChI=1S/C18H18N2.C8H9NO2/c1-2-14-6-8-15(9-7-14)13-20-11-10-17-16(12-19)4-3-5-18(17)20;1-5-4-6(8(9)11)2-3-7(5)10/h3-12,19H,2,13H2,1H3;2-4,10H,1H3,(H2,9,11)/b19-12+;.
What are the key properties of [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide?
[1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-ethylphenyl)methyl]indol-4-yl]methanimine;4-hydroxy-3-methylbenzamide is sourced from PubChem (CID 142003539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).