(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one

C36H29N3O — CID 10052363

IUPAC(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccccc13)C(=O)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C36H29N3O/c1-26-32-19-11-12-20-34(32)39-33(26)22-21-27(35(39)40)23-31-24-38(25-37-31)36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-20,23-25H,21-22H2,1H3/b27-23+
InChIKeyROPSKVGPCQIJAG-SLEBQGDGSA-N
MW519.65 g/mol
LogP7.66
Rot. Bonds5

About (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one

(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one (PubChem CID 10052363) has the molecular formula C36H29N3O and a molecular weight of 519.65 g/mol. Its IUPAC name is (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one.

Molecular Properties

Compound Name(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one
PubChem CID10052363
Molecular FormulaC36H29N3O
Molecular Weight519.65 g/mol
Exact Mass519.23
IUPAC Name(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one
SMILESCc1c2n(c3ccccc13)C(=O)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C36H29N3O/c1-26-32-19-11-12-20-34(32)39-33(26)22-21-27(35(39)40)23-31-24-38(25-37-31)36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-20,23-25H,21-22H2,1H3/b27-23+
InChIKeyROPSKVGPCQIJAG-SLEBQGDGSA-N
XLogP7.66
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one?
The IUPAC name of (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one (CID 10052363) is (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one.
What is the SMILES notation for (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one?
The canonical SMILES for (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one is Cc1c2n(c3ccccc13)C(=O)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2.
What is the InChIKey of (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one?
The InChIKey is ROPSKVGPCQIJAG-SLEBQGDGSA-N. The full InChI is InChI=1S/C36H29N3O/c1-26-32-19-11-12-20-34(32)39-33(26)22-21-27(35(39)40)23-31-24-38(25-37-31)36(28-13-5-2-6-14-28,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h2-20,23-25H,21-22H2,1H3/b27-23+.
What are the key properties of (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one?
(7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one has a molecular weight of 519.65 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-10-methyl-7-[(1-tritylimidazol-4-yl)methylidene]-8,9-dihydropyrido[1,2-a]indol-6-one is sourced from PubChem (CID 10052363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).