ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate

C28H24ClNO6 — CID 13217476

IUPACethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C28H24ClNO6/c1-4-35-28(33)21-7-5-6-8-25(21)36-26(31)16-22-17(2)30(24-14-13-20(34-3)15-23(22)24)27(32)18-9-11-19(29)12-10-18/h5-15H,4,16H2,1-3H3
InChIKeyGDVAAWNIHUISHE-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.63
Rot. Bonds7

About ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate

ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (PubChem CID 13217476) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
PubChem CID13217476
Molecular FormulaC28H24ClNO6
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Nameethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C28H24ClNO6/c1-4-35-28(33)21-7-5-6-8-25(21)36-26(31)16-22-17(2)30(24-14-13-20(34-3)15-23(22)24)27(32)18-9-11-19(29)12-10-18/h5-15H,4,16H2,1-3H3
InChIKeyGDVAAWNIHUISHE-UHFFFAOYSA-N
XLogP5.63
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate with MolForge

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Related Compounds

benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
(2-amino-2-oxo-1-phenylethyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 16596434
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-ethoxyphenyl)acetamide
CID 2378303
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
4-hydroxybutan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 129318639
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The IUPAC name of ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (CID 13217476) is ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.
What is the SMILES notation for ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The canonical SMILES for ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is CCOC(=O)c1ccccc1OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The InChIKey is GDVAAWNIHUISHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6/c1-4-35-28(33)21-7-5-6-8-25(21)36-26(31)16-22-17(2)30(24-14-13-20(34-3)15-23(22)24)27(32)18-9-11-19(29)12-10-18/h5-15H,4,16H2,1-3H3.
What are the key properties of ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate has a molecular weight of 505.95 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is sourced from PubChem (CID 13217476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).