2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide

C18H16BrN3O3 — CID 3098514

IUPAC2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide
SMILESCC(CC1(O)C(=O)Nc2ccccc21)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O3/c1-11(21-22-16(23)12-6-2-4-8-14(12)19)10-18(25)13-7-3-5-9-15(13)20-17(18)24/h2-9,25H,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyJAGZTQXOYGRRQA-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.78
Rot. Bonds4

About 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide

2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide (PubChem CID 3098514) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide
PubChem CID3098514
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide
SMILESCC(CC1(O)C(=O)Nc2ccccc21)=NNC(=O)c1ccccc1Br
InChIInChI=1S/C18H16BrN3O3/c1-11(21-22-16(23)12-6-2-4-8-14(12)19)10-18(25)13-7-3-5-9-15(13)20-17(18)24/h2-9,25H,10H2,1H3,(H,20,24)(H,22,23)
InChIKeyJAGZTQXOYGRRQA-UHFFFAOYSA-N
XLogP2.78
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]urea
CID 30224379
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
N-[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]-2-(2-methyl-4-propan-2-ylphenoxy)acetamide
CID 6860199
3-[2-(2-bromophenyl)-2-oxoethyl]-5-chloro-3-hydroxy-1H-indol-2-one
CID 46360603
2-bromo-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 7937148
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]-2-bromobenzamide
CID 3108554
2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9016507
(3R)-3-[2-(3-bromophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2059550
3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1H-indol-2-one
CID 3838372
2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
CID 9016538
2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135775128

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide (CID 3098514) is 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide is CC(CC1(O)C(=O)Nc2ccccc21)=NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide?
The InChIKey is JAGZTQXOYGRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-11(21-22-16(23)12-6-2-4-8-14(12)19)10-18(25)13-7-3-5-9-15(13)20-17(18)24/h2-9,25H,10H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide?
2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide has a molecular weight of 402.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-hydroxy-2-oxo-1H-indol-3-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 3098514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).