methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate

C18H16FNO2 — CID 176550674

IUPACmethyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cn(C)c2cc(F)ccc12
InChIInChI=1S/C18H16FNO2/c1-20-11-13(15-8-7-14(19)10-17(15)20)9-12-5-3-4-6-16(12)18(21)22-2/h3-8,10-11H,9H2,1-2H3
InChIKeyZYIUUXXDBXRETL-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.69
Rot. Bonds3

About methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate

methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate (PubChem CID 176550674) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
PubChem CID176550674
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Namemethyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cc1cn(C)c2cc(F)ccc12
InChIInChI=1S/C18H16FNO2/c1-20-11-13(15-8-7-14(19)10-17(15)20)9-12-5-3-4-6-16(12)18(21)22-2/h3-8,10-11H,9H2,1-2H3
InChIKeyZYIUUXXDBXRETL-UHFFFAOYSA-N
XLogP3.69
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 117178420
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methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
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N-ethyl-2-(6-fluoro-1-methylindol-3-yl)ethanamine
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1-(6-fluoro-1-methylindol-3-yl)ethanone
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methyl 2-[(3-chloro-5-fluorophenyl)methyl]benzoate
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methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
2-(6-fluoro-1-methylindol-3-yl)-1-piperazin-1-ylethanone
CID 95432808
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate (CID 176550674) is methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate is COC(=O)c1ccccc1Cc1cn(C)c2cc(F)ccc12.
What is the InChIKey of methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate?
The InChIKey is ZYIUUXXDBXRETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-20-11-13(15-8-7-14(19)10-17(15)20)9-12-5-3-4-6-16(12)18(21)22-2/h3-8,10-11H,9H2,1-2H3.
What are the key properties of methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate?
methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate has a molecular weight of 297.33 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-1-methylindol-3-yl)methyl]benzoate is sourced from PubChem (CID 176550674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).