(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one

C28H20N4O2 — CID 132519915

IUPAC(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc1)C2=O
InChIInChI=1S/C28H20N4O2/c1-34-22-10-11-23-20(16-22)15-21(28(23)33)14-18-6-8-19(9-7-18)26-17-32(31-30-26)27-12-13-29-25-5-3-2-4-24(25)27/h2-14,16-17H,15H2,1H3/b21-14+
InChIKeyDHOJUCSPUCIZIW-KGENOOAVSA-N
MW444.49 g/mol
LogP5.31
Rot. Bonds4

About (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one

(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one (PubChem CID 132519915) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one
PubChem CID132519915
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Name(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one
SMILESCOc1ccc2c(c1)C/C(=C\c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc1)C2=O
InChIInChI=1S/C28H20N4O2/c1-34-22-10-11-23-20(16-22)15-21(28(23)33)14-18-6-8-19(9-7-18)26-17-32(31-30-26)27-12-13-29-25-5-3-2-4-24(25)27/h2-14,16-17H,15H2,1H3/b21-14+
InChIKeyDHOJUCSPUCIZIW-KGENOOAVSA-N
XLogP5.31
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one with MolForge

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Related Compounds

8-(1-benzofuran-5-yl)-1-[(1S)-1-(4-fluorophenyl)ethyl]triazolo[4,5-c]quinoline
CID 137654245
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(4-methoxyphenyl)ethanone
CID 155516322
2-[4-(Carbazol-9-ylmethyl)triazol-1-yl]-1-(3-methoxyphenyl)ethanone
CID 155537639
9-Methoxy-11H-indeno[1,2-c]quinolin-11-one
CID 44604383
1-(4-Methoxyphenyl)-2-(1-phenyl(1,2,3-triazolo[4,5-c]pyridin-5-yl))ethan-1-one, bromide
CID 14927511
(2E)-2-[[1-[(4-azidoquinolin-2-yl)methyl]piperidin-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 145951178
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
4-fluoro-N-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]benzamide
CID 53249074
4-methoxy-N-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]benzamide
CID 53249075
N-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 53249076
[4-[[1-(6-Methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 53249078
2-fluoro-N-[[1-(6-methoxy-2-methyl-4-quinolyl)triazol-4-yl]methyl]benzamide
CID 53305951

Frequently Asked Questions

What is the IUPAC name of (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one (CID 132519915) is (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one is COc1ccc2c(c1)C/C(=C\c1ccc(-c3cn(-c4ccnc5ccccc45)nn3)cc1)C2=O.
What is the InChIKey of (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one?
The InChIKey is DHOJUCSPUCIZIW-KGENOOAVSA-N. The full InChI is InChI=1S/C28H20N4O2/c1-34-22-10-11-23-20(16-22)15-21(28(23)33)14-18-6-8-19(9-7-18)26-17-32(31-30-26)27-12-13-29-25-5-3-2-4-24(25)27/h2-14,16-17H,15H2,1H3/b21-14+.
What are the key properties of (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one?
(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one has a molecular weight of 444.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 132519915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).