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

C40H37N3O3 — CID 10100231

IUPAC[(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C40H37N3O3/c1-4-32-33-22-14-15-23-35(33)43-36(32)25-24-34(39(43)45)38(46-28(3)44)37-27(2)42(26-41-37)40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-23,26,34,38H,4,24-25H2,1-3H3
InChIKeyLLOOOGDGGAHSLX-UHFFFAOYSA-N
MW607.75 g/mol
LogP8.06
Rot. Bonds8

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

[(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (PubChem CID 10100231) has the molecular formula C40H37N3O3 and a molecular weight of 607.75 g/mol. Its IUPAC name is [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
PubChem CID10100231
Molecular FormulaC40H37N3O3
Molecular Weight607.75 g/mol
Exact Mass607.28
IUPAC Name[(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2
InChIInChI=1S/C40H37N3O3/c1-4-32-33-22-14-15-23-35(33)43-36(32)25-24-34(39(43)45)38(46-28(3)44)37-27(2)42(26-41-37)40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-23,26,34,38H,4,24-25H2,1-3H3
InChIKeyLLOOOGDGGAHSLX-UHFFFAOYSA-N
XLogP8.06
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The IUPAC name of [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (CID 10100231) is [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.
What is the SMILES notation for [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The canonical SMILES for [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is CCc1c2n(c3ccccc13)C(=O)C(C(OC(C)=O)c1ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c1C)CC2.
What is the InChIKey of [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The InChIKey is LLOOOGDGGAHSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O3/c1-4-32-33-22-14-15-23-35(33)43-36(32)25-24-34(39(43)45)38(46-28(3)44)37-27(2)42(26-41-37)40(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-23,26,34,38H,4,24-25H2,1-3H3.
What are the key properties of [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
[(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate has a molecular weight of 607.75 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10-ethyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is sourced from PubChem (CID 10100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).