[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate

C41H37N3O3 — CID 11758569

IUPAC[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
SMILESC=CCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C41H37N3O3/c1-4-16-33-34-23-14-15-24-36(34)44-37(33)26-25-35(40(44)46)39(47-29(3)45)38-28(2)43(27-42-38)41(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h4-15,17-24,27,35,39H,1,16,25-26H2,2-3H3
InChIKeyDKLINCATGQUTNH-UHFFFAOYSA-N
MW619.77 g/mol
LogP8.22
Rot. Bonds9

About [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate

[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate (PubChem CID 11758569) has the molecular formula C41H37N3O3 and a molecular weight of 619.77 g/mol. Its IUPAC name is [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-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-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
PubChem CID11758569
Molecular FormulaC41H37N3O3
Molecular Weight619.77 g/mol
Exact Mass619.28
IUPAC Name[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate
SMILESC=CCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C41H37N3O3/c1-4-16-33-34-23-14-15-24-36(34)44-37(33)26-25-35(40(44)46)39(47-29(3)45)38-28(2)43(27-42-38)41(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h4-15,17-24,27,35,39H,1,16,25-26H2,2-3H3
InChIKeyDKLINCATGQUTNH-UHFFFAOYSA-N
XLogP8.22
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-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-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate (CID 11758569) is [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-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-10-prop-2-enyl-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-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate is C=CCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
The InChIKey is DKLINCATGQUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O3/c1-4-16-33-34-23-14-15-24-36(34)44-37(33)26-25-35(40(44)46)39(47-29(3)45)38-28(2)43(27-42-38)41(30-17-8-5-9-18-30,31-19-10-6-11-20-31)32-21-12-7-13-22-32/h4-15,17-24,27,35,39H,1,16,25-26H2,2-3H3.
What are the key properties of [(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate?
[(5-methyl-1-tritylimidazol-4-yl)-(6-oxo-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate has a molecular weight of 619.77 g/mol, XLogP of 8.22, 9 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-10-prop-2-enyl-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)methyl] acetate is sourced from PubChem (CID 11758569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).