2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide

C26H24IN3O — CID 5033180

IUPAC2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(CC(=O)NN=Cc2cn(Cc3ccc(I)cc3)c3ccccc23)cc1C
InChIInChI=1S/C26H24IN3O/c1-18-7-8-21(13-19(18)2)14-26(31)29-28-15-22-17-30(25-6-4-3-5-24(22)25)16-20-9-11-23(27)12-10-20/h3-13,15,17H,14,16H2,1-2H3,(H,29,31)
InChIKeyFHNDSWKRQODODS-UHFFFAOYSA-N
MW521.40 g/mol
LogP5.60
Rot. Bonds6

About 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide

2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide (PubChem CID 5033180) has the molecular formula C26H24IN3O and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
PubChem CID5033180
Molecular FormulaC26H24IN3O
Molecular Weight521.40 g/mol
Exact Mass521.10
IUPAC Name2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide
SMILESCc1ccc(CC(=O)NN=Cc2cn(Cc3ccc(I)cc3)c3ccccc23)cc1C
InChIInChI=1S/C26H24IN3O/c1-18-7-8-21(13-19(18)2)14-26(31)29-28-15-22-17-30(25-6-4-3-5-24(22)25)16-20-9-11-23(27)12-10-20/h3-13,15,17H,14,16H2,1-2H3,(H,29,31)
InChIKeyFHNDSWKRQODODS-UHFFFAOYSA-N
XLogP5.60
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
2-(3,4-dimethoxyphenyl)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 6243634
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143816
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
2-(2,4-dimethylphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 92657719
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126150640
N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126365049
2-(2,5-dimethylphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 126364382
2-(4-chlorophenyl)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126149478
2-(3,4-dimethoxyphenyl)-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]acetamide
CID 6107555
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide (CID 5033180) is 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide is Cc1ccc(CC(=O)NN=Cc2cn(Cc3ccc(I)cc3)c3ccccc23)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide?
The InChIKey is FHNDSWKRQODODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24IN3O/c1-18-7-8-21(13-19(18)2)14-26(31)29-28-15-22-17-30(25-6-4-3-5-24(22)25)16-20-9-11-23(27)12-10-20/h3-13,15,17H,14,16H2,1-2H3,(H,29,31).
What are the key properties of 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide?
2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 521.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5033180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).