4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide

C18H16ClN3O — CID 21379721

IUPAC4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
SMILESCc1c(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc2n1C
InChIInChI=1S/C18H16ClN3O/c1-12-16(15-5-3-4-6-17(15)22(12)2)11-20-21-18(23)13-7-9-14(19)10-8-13/h3-11H,1-2H3,(H,21,23)/b20-11+
InChIKeyCNGVECQPYYWWKK-RGVLZGJSSA-N
MW325.80 g/mol
LogP3.90
Rot. Bonds3

About 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide

4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide (PubChem CID 21379721) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
PubChem CID21379721
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide
SMILESCc1c(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc2n1C
InChIInChI=1S/C18H16ClN3O/c1-12-16(15-5-3-4-6-17(15)22(12)2)11-20-21-18(23)13-7-9-14(19)10-8-13/h3-11H,1-2H3,(H,21,23)/b20-11+
InChIKeyCNGVECQPYYWWKK-RGVLZGJSSA-N
XLogP3.90
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(4-chlorophenyl)-N-[(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 955693
2-(4-chlorophenyl)-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]acetamide
CID 5425745
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 126376160
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-phenoxyacetamide
CID 3510874
N-[(1,2-dimethylindol-3-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 4296010
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
2-amino-N-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethyl-1,3-thiazole-5-carboxamide
CID 110511444

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide (CID 21379721) is 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide is Cc1c(/C=N/NC(=O)c2ccc(Cl)cc2)c2ccccc2n1C.
What is the InChIKey of 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide?
The InChIKey is CNGVECQPYYWWKK-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-12-16(15-5-3-4-6-17(15)22(12)2)11-20-21-18(23)13-7-9-14(19)10-8-13/h3-11H,1-2H3,(H,21,23)/b20-11+.
What are the key properties of 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide?
4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide has a molecular weight of 325.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 21379721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).