4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide

C17H14IN3O — CID 53371356

IUPAC4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
SMILESCn1cc(/C=N/NC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C17H14IN3O/c1-21-11-13(15-4-2-3-5-16(15)21)10-19-20-17(22)12-6-8-14(18)9-7-12/h2-11H,1H3,(H,20,22)/b19-10+
InChIKeyGLWMBPJYSGHAQE-VXLYETTFSA-N
MW403.22 g/mol
LogP3.55
Rot. Bonds3

About 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide

4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide (PubChem CID 53371356) has the molecular formula C17H14IN3O and a molecular weight of 403.22 g/mol. Its IUPAC name is 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
PubChem CID53371356
Molecular FormulaC17H14IN3O
Molecular Weight403.22 g/mol
Exact Mass403.02
IUPAC Name4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
SMILESCn1cc(/C=N/NC(=O)c2ccc(I)cc2)c2ccccc21
InChIInChI=1S/C17H14IN3O/c1-21-11-13(15-4-2-3-5-16(15)21)10-19-20-17(22)12-6-8-14(18)9-7-12/h2-11H,1H3,(H,20,22)/b19-10+
InChIKeyGLWMBPJYSGHAQE-VXLYETTFSA-N
XLogP3.55
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 53.55
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

2-(4-iodoanilino)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 126182020
N-[(Z)-(1-methylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658950
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2,1,3-benzoxadiazole-5-carboxamide
CID 45109248
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
2-chloro-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide
CID 23476934
2-methyl-N-[(Z)-(1-methylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 110524912
N-[(E)-(1-methylindol-3-yl)methylideneamino]-1H-indole-3-carboxamide
CID 6878706
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzamide
CID 3999829
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 78110173
N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]-4-iodobenzamide
CID 71554995
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829
2-(4-hydroxyphenyl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 110515655

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide (CID 53371356) is 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide is Cn1cc(/C=N/NC(=O)c2ccc(I)cc2)c2ccccc21.
What is the InChIKey of 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
The InChIKey is GLWMBPJYSGHAQE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14IN3O/c1-21-11-13(15-4-2-3-5-16(15)21)10-19-20-17(22)12-6-8-14(18)9-7-12/h2-11H,1H3,(H,20,22)/b19-10+.
What are the key properties of 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide?
4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide has a molecular weight of 403.22 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[(E)-(1-methylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 53371356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).