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

C33H26ClNO6 — CID 13217475

IUPACbenzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H26ClNO6/c1-21-27(28-18-25(39-2)16-17-29(28)35(21)32(37)23-12-14-24(34)15-13-23)19-31(36)41-30-11-7-6-10-26(30)33(38)40-20-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3
InChIKeyLFVSLOBJPGZUMP-UHFFFAOYSA-N
MW568.03 g/mol
LogP6.81
Rot. Bonds8

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

benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (PubChem CID 13217475) has the molecular formula C33H26ClNO6 and a molecular weight of 568.03 g/mol. Its IUPAC name is benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
PubChem CID13217475
Molecular FormulaC33H26ClNO6
Molecular Weight568.03 g/mol
Exact Mass567.14
IUPAC Namebenzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C33H26ClNO6/c1-21-27(28-18-25(39-2)16-17-29(28)35(21)32(37)23-12-14-24(34)15-13-23)19-31(36)41-30-11-7-6-10-26(30)33(38)40-20-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3
InChIKeyLFVSLOBJPGZUMP-UHFFFAOYSA-N
XLogP6.81
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
(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-(4-methylpentan-2-yl)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 164668840
[4-(3,3-dimethylbutoxycarbonyloxy)phenyl]methyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 46191710
1H-pyrazol-5-ylmethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 54163772
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The IUPAC name of benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (CID 13217475) is benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.
What is the SMILES notation for benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The canonical SMILES for benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The InChIKey is LFVSLOBJPGZUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClNO6/c1-21-27(28-18-25(39-2)16-17-29(28)35(21)32(37)23-12-14-24(34)15-13-23)19-31(36)41-30-11-7-6-10-26(30)33(38)40-20-22-8-4-3-5-9-22/h3-18H,19-20H2,1-2H3.
What are the key properties of benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate has a molecular weight of 568.03 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is sourced from PubChem (CID 13217475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).