3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid

C18H16FNO3 — CID 123963578

IUPAC3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid
SMILESCCc1c(-c2cccc(F)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C18H16FNO3/c1-3-12-13-8-14(18(22)23)16(21)9-15(13)20(2)17(12)10-5-4-6-11(19)7-10/h4-9,21H,3H2,1-2H3,(H,22,23)
InChIKeyABYHJIHXXANJDJ-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.95
Rot. Bonds3

About 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid

3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid (PubChem CID 123963578) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid
PubChem CID123963578
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid
SMILESCCc1c(-c2cccc(F)c2)n(C)c2cc(O)c(C(=O)O)cc12
InChIInChI=1S/C18H16FNO3/c1-3-12-13-8-14(18(22)23)16(21)9-15(13)20(2)17(12)10-5-4-6-11(19)7-10/h4-9,21H,3H2,1-2H3,(H,22,23)
InChIKeyABYHJIHXXANJDJ-UHFFFAOYSA-N
XLogP3.95
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(carboxycarbamoyl)phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
CID 141416230
3-[2-(3,5-difluorophenyl)ethynyl]-6-hydroxy-1-methyl-2-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 70983258
4-ethyl-7-fluoro-1-methyl-2-oxoquinoline-3-carboxylic acid
CID 84633403
[1-ethyl-2-(3-fluorophenyl)indol-3-yl]methanamine
CID 22689338
4-ethyl-5-(3-fluorophenyl)-1-methylpyrazol-3-amine
CID 105474027
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
8-fluoro-5-(3-fluorophenyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 58515993
methyl 2-(4-fluorophenyl)-6-hydroxy-3-iodo-1-methylindole-5-carboxylate
CID 70982187
3-hydroxytriphenylene-2-carboxylic acid
CID 18963666
ethane;4-(3-fluorophenyl)-2-methylbenzoic acid
CID 143634129
3-borono-2-ethylbenzoic acid
CID 69482595
2-ethyl-3-fluorobenzoic acid
CID 52911005

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid?
The IUPAC name of 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid (CID 123963578) is 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid?
The canonical SMILES for 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid is CCc1c(-c2cccc(F)c2)n(C)c2cc(O)c(C(=O)O)cc12.
What is the InChIKey of 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid?
The InChIKey is ABYHJIHXXANJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-3-12-13-8-14(18(22)23)16(21)9-15(13)20(2)17(12)10-5-4-6-11(19)7-10/h4-9,21H,3H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid?
3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(3-fluorophenyl)-6-hydroxy-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 123963578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).