[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate

C39H34ClN3O3 — CID 70043018

IUPAC[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccn3c2C1=O
InChIInChI=1S/C39H34ClN3O3/c1-25-32-19-20-33(37(45)36(32)42-22-21-31(40)23-34(25)42)38(46-27(3)44)35-26(2)43(24-41-35)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,33,38H,19-20H2,1-3H3
InChIKeyZYUDWQIFWQKSRP-UHFFFAOYSA-N
MW628.17 g/mol
LogP8.30
Rot. Bonds7

About [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate

[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (PubChem CID 70043018) has the molecular formula C39H34ClN3O3 and a molecular weight of 628.17 g/mol. Its IUPAC name is [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
PubChem CID70043018
Molecular FormulaC39H34ClN3O3
Molecular Weight628.17 g/mol
Exact Mass627.23
IUPAC Name[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
SMILESCC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccn3c2C1=O
InChIInChI=1S/C39H34ClN3O3/c1-25-32-19-20-33(37(45)36(32)42-22-21-31(40)23-34(25)42)38(46-27(3)44)35-26(2)43(24-41-35)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,33,38H,19-20H2,1-3H3
InChIKeyZYUDWQIFWQKSRP-UHFFFAOYSA-N
XLogP8.30
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate with MolForge

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Related Compounds

methyl 4-(5-chloropyridin-3-yl)-3-[(trans-4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 86724477
ethyl 4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[(3R)-3-phenylmorpholin-4-yl]imidazo[4,5-c]pyridine-6-carboxylate
CID 90235849
7-[(acetoxy)(5-methyl-1-trityl-1H-imidazol-4-yl)methyl]-2-chloro-8,9-dihydro-10-methylpyrido[1,2-a]indol-6(7H)-one
CID 10349022
[(10-methyl-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-7-yl)-(1-tritylimidazol-4-yl)methyl] acetate
CID 10370990
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70041046
3-[hydroxy-(5-methyl-1-tritylimidazol-4-yl)methyl]-8,10-dimethyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70041071
3-[hydroxy-(1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70041569
3-[hydroxy-(1-tritylimidazol-2-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70041572
[(10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate
CID 70041603
3-[(1-benzyl-2,5-dimethylimidazol-4-yl)-hydroxymethyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70041718
[(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
3-[hydroxy-(2-methyl-1-tritylimidazol-4-yl)methyl]-10-methyl-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one
CID 70042952

Frequently Asked Questions

What is the IUPAC name of [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The IUPAC name of [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate (CID 70043018) is [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate.
What is the SMILES notation for [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The canonical SMILES for [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is CC(=O)OC(c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C1CCc2c(C)c3cc(Cl)ccn3c2C1=O.
What is the InChIKey of [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
The InChIKey is ZYUDWQIFWQKSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O3/c1-25-32-19-20-33(37(45)36(32)42-22-21-31(40)23-34(25)42)38(46-27(3)44)35-26(2)43(24-41-35)39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-24,33,38H,19-20H2,1-3H3.
What are the key properties of [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate?
[(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate has a molecular weight of 628.17 g/mol, XLogP of 8.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-chloro-10-methyl-4-oxo-2,3-dihydro-1H-pyrido[1,2-a]indol-3-yl)-(5-methyl-1-tritylimidazol-4-yl)methyl] acetate is sourced from PubChem (CID 70043018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).