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

C30H28ClNO6 — CID 13217477

IUPACtert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO6/c1-18-23(17-27(33)37-26-9-7-6-8-22(26)29(35)38-30(2,3)4)24-16-21(36-5)14-15-25(24)32(18)28(34)19-10-12-20(31)13-11-19/h6-16H,17H2,1-5H3
InChIKeyQRCDSNMCDAEJIW-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.40
Rot. Bonds6

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

tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (PubChem CID 13217477) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
PubChem CID13217477
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Nametert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO6/c1-18-23(17-27(33)37-26-9-7-6-8-22(26)29(35)38-30(2,3)4)24-16-21(36-5)14-15-25(24)32(18)28(34)19-10-12-20(31)13-11-19/h6-16H,17H2,1-5H3
InChIKeyQRCDSNMCDAEJIW-UHFFFAOYSA-N
XLogP6.40
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.40
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
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
(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-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
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
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
zinc;bis(2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetate);dihydrate
CID 11848042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The IUPAC name of tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate (CID 13217477) is tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate.
What is the SMILES notation for tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The canonical SMILES for tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)OC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
The InChIKey is QRCDSNMCDAEJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-18-23(17-27(33)37-26-9-7-6-8-22(26)29(35)38-30(2,3)4)24-16-21(36-5)14-15-25(24)32(18)28(34)19-10-12-20(31)13-11-19/h6-16H,17H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate?
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate has a molecular weight of 534.01 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate is sourced from PubChem (CID 13217477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).