2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid

C16H12FNO3 — CID 117173543

IUPAC2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(COc3cccc(F)c3)cc12
InChIInChI=1S/C16H12FNO3/c17-10-3-1-4-12(7-10)21-9-11-8-14-13(16(19)20)5-2-6-15(14)18-11/h1-8,18H,9H2,(H,19,20)
InChIKeyDWHSIEYYUGIQPE-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.58
Rot. Bonds4

About 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid

2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid (PubChem CID 117173543) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid
PubChem CID117173543
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid
SMILESO=C(O)c1cccc2[nH]c(COc3cccc(F)c3)cc12
InChIInChI=1S/C16H12FNO3/c17-10-3-1-4-12(7-10)21-9-11-8-14-13(16(19)20)5-2-6-15(14)18-11/h1-8,18H,9H2,(H,19,20)
InChIKeyDWHSIEYYUGIQPE-UHFFFAOYSA-N
XLogP3.58
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(3-fluorophenoxy)methyl]-1H-indole
CID 117173296
CID 54377874
CID 54377874
2-[(2-chlorophenoxy)methyl]-1H-indole-4-carboxylic acid
CID 117173534
2-[(3-fluorophenoxy)methyl]-1H-indole
CID 117173285
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
5-[(3-fluorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380111
2-[(3-hydroxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117180415
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
2-[(3-bromophenoxy)methyl]-4-methyl-1H-indole
CID 117184850
3-[(3-fluorophenoxy)methyl]-1,2-oxazole-5-carboxylic acid
CID 117215650
3-[(5,6-difluoro-1H-indol-2-yl)methoxy]benzamide
CID 22568421
2-[(3-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117180416

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid (CID 117173543) is 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid is O=C(O)c1cccc2[nH]c(COc3cccc(F)c3)cc12.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid?
The InChIKey is DWHSIEYYUGIQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-10-3-1-4-12(7-10)21-9-11-8-14-13(16(19)20)5-2-6-15(14)18-11/h1-8,18H,9H2,(H,19,20).
What are the key properties of 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid?
2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 117173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).