1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide

C22H24ClN3O — CID 155566575

IUPAC1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide
SMILESCCCCC/C=N/NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H24ClN3O/c1-2-3-4-7-14-24-25-22(27)20-16-26(21-9-6-5-8-19(20)21)15-17-10-12-18(23)13-11-17/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,25,27)/b24-14+
InChIKeyLVPJJYGXABPYHI-ZVHZXABRSA-N
MW381.91 g/mol
LogP5.64
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide

1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide (PubChem CID 155566575) has the molecular formula C22H24ClN3O and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide
PubChem CID155566575
Molecular FormulaC22H24ClN3O
Molecular Weight381.91 g/mol
Exact Mass381.16
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide
SMILESCCCCC/C=N/NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C22H24ClN3O/c1-2-3-4-7-14-24-25-22(27)20-16-26(21-9-6-5-8-19(20)21)15-17-10-12-18(23)13-11-17/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,25,27)/b24-14+
InChIKeyLVPJJYGXABPYHI-ZVHZXABRSA-N
XLogP5.64
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.91
LogP ≤ 55.64
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide (CID 155566575) is 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide is CCCCC/C=N/NC(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide?
The InChIKey is LVPJJYGXABPYHI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24ClN3O/c1-2-3-4-7-14-24-25-22(27)20-16-26(21-9-6-5-8-19(20)21)15-17-10-12-18(23)13-11-17/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,25,27)/b24-14+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide has a molecular weight of 381.91 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(E)-hexylideneamino]indole-3-carboxamide is sourced from PubChem (CID 155566575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).