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

C24H17ClN4O — CID 155519869

IUPAC1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide
SMILESN#Cc1ccc(/C=N/NC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H17ClN4O/c25-20-11-9-19(10-12-20)15-29-16-22(21-3-1-2-4-23(21)29)24(30)28-27-14-18-7-5-17(13-26)6-8-18/h1-12,14,16H,15H2,(H,28,30)/b27-14+
InChIKeyQFILWQMENLVEBA-MZJWZYIUSA-N
MW412.88 g/mol
LogP4.98
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide (PubChem CID 155519869) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide
PubChem CID155519869
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC Name1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide
SMILESN#Cc1ccc(/C=N/NC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1
InChIInChI=1S/C24H17ClN4O/c25-20-11-9-19(10-12-20)15-29-16-22(21-3-1-2-4-23(21)29)24(30)28-27-14-18-7-5-17(13-26)6-8-18/h1-12,14,16H,15H2,(H,28,30)/b27-14+
InChIKeyQFILWQMENLVEBA-MZJWZYIUSA-N
XLogP4.98
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide (CID 155519869) is 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide is N#Cc1ccc(/C=N/NC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide?
The InChIKey is QFILWQMENLVEBA-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H17ClN4O/c25-20-11-9-19(10-12-20)15-29-16-22(21-3-1-2-4-23(21)29)24(30)28-27-14-18-7-5-17(13-26)6-8-18/h1-12,14,16H,15H2,(H,28,30)/b27-14+.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide?
1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-[(E)-(4-cyanophenyl)methylideneamino]indole-3-carboxamide is sourced from PubChem (CID 155519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).