1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide

C25H22ClN3O — CID 6875064

IUPAC1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C25H22ClN3O/c1-17-18(2)29(16-20-6-4-3-5-7-20)24-13-10-21(14-23(17)24)25(30)28-27-15-19-8-11-22(26)12-9-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyUHGQPIYSKDUCHY-JFLMPSFJSA-N
MW415.92 g/mol
LogP5.72
Rot. Bonds5

About 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide

1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide (PubChem CID 6875064) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide
PubChem CID6875064
Molecular FormulaC25H22ClN3O
Molecular Weight415.92 g/mol
Exact Mass415.15
IUPAC Name1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc12
InChIInChI=1S/C25H22ClN3O/c1-17-18(2)29(16-20-6-4-3-5-7-20)24-13-10-21(14-23(17)24)25(30)28-27-15-19-8-11-22(26)12-9-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+
InChIKeyUHGQPIYSKDUCHY-JFLMPSFJSA-N
XLogP5.72
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 5455199
N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
1-benzyl-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dimethylindole-5-carboxamide
CID 19283645
4-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]benzamide
CID 4508320
N-[(E)-benzylideneamino]-4-(carbazol-9-ylmethyl)benzamide
CID 177459672
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide (CID 6875064) is 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)N/N=C/c3ccc(Cl)cc3)cc12.
What is the InChIKey of 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
The InChIKey is UHGQPIYSKDUCHY-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H22ClN3O/c1-17-18(2)29(16-20-6-4-3-5-7-20)24-13-10-21(14-23(17)24)25(30)28-27-15-19-8-11-22(26)12-9-19/h3-15H,16H2,1-2H3,(H,28,30)/b27-15+.
What are the key properties of 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide?
1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide has a molecular weight of 415.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide is sourced from PubChem (CID 6875064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).