(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C20H15BrN2O5 — CID 135752284

IUPAC(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc(Br)c1O
InChIInChI=1S/C20H15BrN2O5/c1-28-16-8-10(7-14(21)17(16)24)6-11-4-5-23-18(11)22-15-9-12(20(26)27)2-3-13(15)19(23)25/h2-3,6-9,24H,4-5H2,1H3,(H,26,27)/b11-6+
InChIKeyGAWOETIZTNUBFY-IZZDOVSWSA-N
MW443.25 g/mol
LogP3.52
Rot. Bonds3

About (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 135752284) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID135752284
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESCOc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc(Br)c1O
InChIInChI=1S/C20H15BrN2O5/c1-28-16-8-10(7-14(21)17(16)24)6-11-4-5-23-18(11)22-15-9-12(20(26)27)2-3-13(15)19(23)25/h2-3,6-9,24H,4-5H2,1H3,(H,26,27)/b11-6+
InChIKeyGAWOETIZTNUBFY-IZZDOVSWSA-N
XLogP3.52
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991
(3E)-6-chloro-3-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 135734008
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 163214367
(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555528
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7076654
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555532
(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9448660
(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 29423368
(Z)-2,3-dichloro-4-oxo-4-[[(3E)-9-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]but-2-enoic acid
CID 88677915
(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9448661

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 135752284) is (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is COc1cc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc(Br)c1O.
What is the InChIKey of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is GAWOETIZTNUBFY-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-28-16-8-10(7-14(21)17(16)24)6-11-4-5-23-18(11)22-15-9-12(20(26)27)2-3-13(15)19(23)25/h2-3,6-9,24H,4-5H2,1H3,(H,26,27)/b11-6+.
What are the key properties of (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 443.25 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 135752284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).