3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide

C17H14BrN3O2 — CID 5153685

IUPAC3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C17H14BrN3O2/c1-23-16-7-6-11(8-14(16)18)17(22)21-20-10-12-9-19-15-5-3-2-4-13(12)15/h2-10,19H,1H3,(H,21,22)
InChIKeyFVPPPYUSMUTYFH-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.70
Rot. Bonds4

About 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide

3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide (PubChem CID 5153685) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
PubChem CID5153685
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NN=Cc2c[nH]c3ccccc23)cc1Br
InChIInChI=1S/C17H14BrN3O2/c1-23-16-7-6-11(8-14(16)18)17(22)21-20-10-12-9-19-15-5-3-2-4-13(12)15/h2-10,19H,1H3,(H,21,22)
InChIKeyFVPPPYUSMUTYFH-UHFFFAOYSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

3,5-dibromo-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-methoxybenzamide
CID 136783661
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxybenzamide
CID 135458765
N-(1H-indol-3-ylmethylideneamino)-3,5-dimethoxybenzamide
CID 966844
N-(1H-indol-3-ylmethylideneamino)benzamide
CID 678357
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methylbenzamide
CID 135604376
N-[(E)-1H-indol-3-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135715615
3-chloro-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135472516
4-amino-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136851986
N-[(E)-1H-indol-3-ylmethylideneamino]-3H-benzimidazole-5-carboxamide
CID 135704659
3-[(3-bromobenzoyl)amino]-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136897265
3-bromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 135419973
5-bromo-2-ethoxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136843563

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide (CID 5153685) is 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide is COc1ccc(C(=O)NN=Cc2c[nH]c3ccccc23)cc1Br.
What is the InChIKey of 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide?
The InChIKey is FVPPPYUSMUTYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-23-16-7-6-11(8-14(16)18)17(22)21-20-10-12-9-19-15-5-3-2-4-13(12)15/h2-10,19H,1H3,(H,21,22).
What are the key properties of 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide?
3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide has a molecular weight of 372.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-indol-3-ylmethylideneamino)-4-methoxybenzamide is sourced from PubChem (CID 5153685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).