tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane

C28H33ClFN3O5 — CID 143274790

IUPACtert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane
SMILESCC.CC.COc1cc2ncnc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)c(Cl)cc34)c2cc1OC(C)=O
InChIInChI=1S/C24H21ClFN3O5.2C2H6/c1-12(30)33-21-7-14-18(9-20(21)32-5)27-11-28-22(14)15-10-29(23(31)34-24(2,3)4)19-8-17(26)16(25)6-13(15)19;2*1-2/h6-11H,1-5H3;2*1-2H3
InChIKeyWJPBJWNWCHWSTK-UHFFFAOYSA-N
MW546.04 g/mol
LogP7.81
Rot. Bonds3

About tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane

tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane (PubChem CID 143274790) has the molecular formula C28H33ClFN3O5 and a molecular weight of 546.04 g/mol. Its IUPAC name is tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane
PubChem CID143274790
Molecular FormulaC28H33ClFN3O5
Molecular Weight546.04 g/mol
Exact Mass545.21
IUPAC Nametert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane
SMILESCC.CC.COc1cc2ncnc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)c(Cl)cc34)c2cc1OC(C)=O
InChIInChI=1S/C24H21ClFN3O5.2C2H6/c1-12(30)33-21-7-14-18(9-20(21)32-5)27-11-28-22(14)15-10-29(23(31)34-24(2,3)4)19-8-17(26)16(25)6-13(15)19;2*1-2/h6-11H,1-5H3;2*1-2H3
InChIKeyWJPBJWNWCHWSTK-UHFFFAOYSA-N
XLogP7.81
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
[4-(5-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl] acetate
CID 173197249
(4-chloro-7-methoxyquinazolin-6-yl) acetate;hydrochloride
CID 22022159
tert-butyl 8-(6-acetyloxy-7-methoxyquinazolin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 157041014
(4-chloro-7-methoxyquinazolin-6-yl) 2,2-dimethylpropanoate
CID 122446171
3-chloro-4-fluoroaniline;[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate;(4-chloro-7-methoxyquinazolin-6-yl) acetate;methane
CID 160564380
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate
CID 174329612
methane;[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl] morpholine-4-carboxylate
CID 169231985
tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231657
[4-(3-ethynyl-4-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate
CID 45140352
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane (CID 143274790) is tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane is CC.CC.COc1cc2ncnc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)c(Cl)cc34)c2cc1OC(C)=O.
What is the InChIKey of tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane?
The InChIKey is WJPBJWNWCHWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O5.2C2H6/c1-12(30)33-21-7-14-18(9-20(21)32-5)27-11-28-22(14)15-10-29(23(31)34-24(2,3)4)19-8-17(26)16(25)6-13(15)19;2*1-2/h6-11H,1-5H3;2*1-2H3.
What are the key properties of tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane?
tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane has a molecular weight of 546.04 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-acetyloxy-7-methoxyquinazolin-4-yl)-5-chloro-6-fluoroindole-1-carboxylate;ethane is sourced from PubChem (CID 143274790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).