2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide

C19H16BrN3O — CID 29146968

IUPAC2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
SMILESC=CCn1cc(/C=N\NC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C19H16BrN3O/c1-2-11-23-13-14(15-7-4-6-10-18(15)23)12-21-22-19(24)16-8-3-5-9-17(16)20/h2-10,12-13H,1,11H2,(H,22,24)/b21-12-
InChIKeyXTULRABJCOHAIR-MTJSOVHGSA-N
MW382.26 g/mol
LogP4.35
Rot. Bonds5

About 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide (PubChem CID 29146968) has the molecular formula C19H16BrN3O and a molecular weight of 382.26 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
PubChem CID29146968
Molecular FormulaC19H16BrN3O
Molecular Weight382.26 g/mol
Exact Mass381.05
IUPAC Name2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
SMILESC=CCn1cc(/C=N\NC(=O)c2ccccc2Br)c2ccccc21
InChIInChI=1S/C19H16BrN3O/c1-2-11-23-13-14(15-7-4-6-10-18(15)23)12-21-22-19(24)16-8-3-5-9-17(16)20/h2-10,12-13H,1,11H2,(H,22,24)/b21-12-
InChIKeyXTULRABJCOHAIR-MTJSOVHGSA-N
XLogP4.35
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(E)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 19060951
2,4-dimethoxy-N-[(1-prop-2-enylindol-3-yl)methylideneamino]benzamide
CID 4595988
2-amino-N-[(Z)-(1-ethylindol-3-yl)methylideneamino]benzamide
CID 110512121
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]-4-propoxybenzamide
CID 92658957
1-(2-methylphenyl)-3-[(1-prop-2-enylindol-3-yl)methylideneamino]urea
CID 4238174
2-(4-fluoroanilino)-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 126366968
2-hydroxy-N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 126378231
N-[(Z)-(1-prop-2-ynylindol-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 126184329
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 21370420
2-methyl-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 19060960
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide (CID 29146968) is 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide is C=CCn1cc(/C=N\NC(=O)c2ccccc2Br)c2ccccc21.
What is the InChIKey of 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
The InChIKey is XTULRABJCOHAIR-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H16BrN3O/c1-2-11-23-13-14(15-7-4-6-10-18(15)23)12-21-22-19(24)16-8-3-5-9-17(16)20/h2-10,12-13H,1,11H2,(H,22,24)/b21-12-.
What are the key properties of 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide has a molecular weight of 382.26 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(1-prop-2-enylindol-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 29146968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).