benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

C26H22FNO4 — CID 14049966

IUPACbenzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H22FNO4/c1-17-22(15-25(29)32-16-18-6-4-3-5-7-18)23-14-21(31-2)12-13-24(23)28(17)26(30)19-8-10-20(27)11-9-19/h3-14H,15-16H2,1-2H3
InChIKeyJZKRHDKKNNGFOT-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.07
Rot. Bonds6

About benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 14049966) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID14049966
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Namebenzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H22FNO4/c1-17-22(15-25(29)32-16-18-6-4-3-5-7-18)23-14-21(31-2)12-13-24(23)28(17)26(30)19-8-10-20(27)11-9-19/h3-14H,15-16H2,1-2H3
InChIKeyJZKRHDKKNNGFOT-UHFFFAOYSA-N
XLogP5.07
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 ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate (CID 14049966) is benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)OCc1ccccc1)c(C)n2C(=O)c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is JZKRHDKKNNGFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-17-22(15-25(29)32-16-18-6-4-3-5-7-18)23-14-21(31-2)12-13-24(23)28(17)26(30)19-8-10-20(27)11-9-19/h3-14H,15-16H2,1-2H3.
What are the key properties of benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate?
benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 431.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 14049966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).