ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate

C26H22FNO4 — CID 1224160

IUPACethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3F)cc12
InChIInChI=1S/C26H22FNO4/c1-3-31-26(30)24-17(2)28(16-18-9-5-4-6-10-18)23-14-13-19(15-21(23)24)32-25(29)20-11-7-8-12-22(20)27/h4-15H,3,16H2,1-2H3
InChIKeyGOEWDHZOQPKCHZ-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.53
Rot. Bonds6

About ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate (PubChem CID 1224160) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
PubChem CID1224160
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Nameethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3F)cc12
InChIInChI=1S/C26H22FNO4/c1-3-31-26(30)24-17(2)28(16-18-9-5-4-6-10-18)23-14-13-19(15-21(23)24)32-25(29)20-11-7-8-12-22(20)27/h4-15H,3,16H2,1-2H3
InChIKeyGOEWDHZOQPKCHZ-UHFFFAOYSA-N
XLogP5.53
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-1-benzyl-2-methylindol-5-yl) 2-acetyloxybenzoate
CID 1353855
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
ethyl 1-benzyl-5-[(2S)-3-(benzylamino)-2-hydroxypropoxy]-2-methylindole-3-carboxylate
CID 1235049
ethyl 5-[2-[(2-chloro-6-fluorobenzoyl)amino]benzoyl]oxy-2-methyl-1-phenylindole-3-carboxylate
CID 23995006
ethyl 2-methyl-1-phenyl-5-[2-(trifluoromethyl)benzoyl]oxyindole-3-carboxylate
CID 5160581
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
ethyl 1-benzyl-5-[2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]-2-methylindole-3-carboxylate
CID 2920482
1-benzyl-5-(2-chloroethoxy)-2-methylindole-3-carboxylic acid
CID 22311809
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate (CID 1224160) is ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC(=O)c3ccccc3F)cc12.
What is the InChIKey of ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate?
The InChIKey is GOEWDHZOQPKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-3-31-26(30)24-17(2)28(16-18-9-5-4-6-10-18)23-14-13-19(15-21(23)24)32-25(29)20-11-7-8-12-22(20)27/h4-15H,3,16H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 1224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).