methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate

C17H14FNO2 — CID 82956923

IUPACmethyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(F)cccc21
InChIInChI=1S/C17H14FNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyVFMMGFNJRSOJEQ-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.62
Rot. Bonds3

About methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate

methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate (PubChem CID 82956923) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
PubChem CID82956923
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Namemethyl 2-[(4-fluoroindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc2c(F)cccc21
InChIInChI=1S/C17H14FNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3
InChIKeyVFMMGFNJRSOJEQ-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-bromoindol-1-yl)methyl]benzoate
CID 82959434
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
1-[(2-fluorophenyl)methyl]indole-4-carboxylic acid
CID 43316624
methyl 3-[(5-bromo-4-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842335
2-[(4-methoxyindol-1-yl)methyl]benzamide
CID 83165956
1-(4-fluoroindol-1-yl)-3-(2-fluorophenyl)propan-2-one
CID 82782618
methyl 3-[(5,6-dichloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842264
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002
1-[(4-ethylphenyl)methyl]-4-fluoroindole
CID 82792470
methyl 1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]indole-4-carboxylate
CID 129068902
1-[(2-bromo-5-methoxyphenyl)methyl]-4-fluoroindole
CID 82792935
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate (CID 82956923) is methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1ccc2c(F)cccc21.
What is the InChIKey of methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate?
The InChIKey is VFMMGFNJRSOJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-21-17(20)13-6-3-2-5-12(13)11-19-10-9-14-15(18)7-4-8-16(14)19/h2-10H,11H2,1H3.
What are the key properties of methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate?
methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate has a molecular weight of 283.30 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoroindol-1-yl)methyl]benzoate is sourced from PubChem (CID 82956923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).