[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate

C39H35N3O3 — CID 70041728

IUPAC[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)n1)C1CCc2c(C)c3ccccn3c2C1=O
InChIInChI=1S/C39H35N3O3/c1-26-32-22-23-33(37(44)36(32)41-24-14-13-21-35(26)41)38(45-28(3)43)34-25-42(27(2)40-34)39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24-25,33,38H,22-23H2,1-3H3
InChIKeyLDURRTHBXFXNAR-UHFFFAOYSA-N
MW593.73 g/mol
LogP7.64
Rot. Bonds7

About [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate

[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate (PubChem CID 70041728) has the molecular formula C39H35N3O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate
PubChem CID70041728
Molecular FormulaC39H35N3O3
Molecular Weight593.73 g/mol
Exact Mass593.27
IUPAC Name[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)n1)C1CCc2c(C)c3ccccn3c2C1=O
InChIInChI=1S/C39H35N3O3/c1-26-32-22-23-33(37(44)36(32)41-24-14-13-21-35(26)41)38(45-28(3)43)34-25-42(27(2)40-34)39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24-25,33,38H,22-23H2,1-3H3
InChIKeyLDURRTHBXFXNAR-UHFFFAOYSA-N
XLogP7.64
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.73
LogP ≤ 57.64
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 [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The IUPAC name of [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate (CID 70041728) is [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate.
What is the SMILES notation for [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The canonical SMILES for [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate is CC(=O)OC(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)n1)C1CCc2c(C)c3ccccn3c2C1=O.
What is the InChIKey of [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The InChIKey is LDURRTHBXFXNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O3/c1-26-32-22-23-33(37(44)36(32)41-24-14-13-21-35(26)41)38(45-28(3)43)34-25-42(27(2)40-34)39(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-21,24-25,33,38H,22-23H2,1-3H3.
What are the key properties of [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate?
[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate has a molecular weight of 593.73 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(2-methyl-1-tritylimidazol-4-yl)methyl] acetate is sourced from PubChem (CID 70041728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).