[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate

C38H33N3O3 — CID 10008392

IUPAC[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2cc3ccccc3n2C1=O
InChIInChI=1S/C38H33N3O3/c1-26-35(36(44-27(2)42)33-23-22-32-24-28-14-12-13-21-34(28)41(32)37(33)43)39-25-40(26)38(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-21,24-25,33,36H,22-23H2,1-2H3
InChIKeyYFKUZFHMEOJMNJ-UHFFFAOYSA-N
MW579.70 g/mol
LogP7.49
Rot. Bonds7

About [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate

[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate (PubChem CID 10008392) has the molecular formula C38H33N3O3 and a molecular weight of 579.70 g/mol. Its IUPAC name is [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate.

Molecular Properties

Compound Name[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
PubChem CID10008392
Molecular FormulaC38H33N3O3
Molecular Weight579.70 g/mol
Exact Mass579.25
IUPAC Name[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2cc3ccccc3n2C1=O
InChIInChI=1S/C38H33N3O3/c1-26-35(36(44-27(2)42)33-23-22-32-24-28-14-12-13-21-34(28)41(32)37(33)43)39-25-40(26)38(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-21,24-25,33,36H,22-23H2,1-2H3
InChIKeyYFKUZFHMEOJMNJ-UHFFFAOYSA-N
XLogP7.49
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
The IUPAC name of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate (CID 10008392) is [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate.
What is the SMILES notation for [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
The canonical SMILES for [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate is CC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2cc3ccccc3n2C1=O.
What is the InChIKey of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
The InChIKey is YFKUZFHMEOJMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O3/c1-26-35(36(44-27(2)42)33-23-22-32-24-28-14-12-13-21-34(28)41(32)37(33)43)39-25-40(26)38(29-15-6-3-7-16-29,30-17-8-4-9-18-30)31-19-10-5-11-20-31/h3-21,24-25,33,36H,22-23H2,1-2H3.
What are the key properties of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate has a molecular weight of 579.70 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate is sourced from PubChem (CID 10008392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).