2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid

C18H16FNO3 — CID 166061223

IUPAC2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
SMILESCn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)cc(F)cc21
InChIInChI=1S/C18H16FNO3/c1-20-15-9-13(19)8-12(7-11-5-3-2-4-6-11)17(15)14(18(20)23)10-16(21)22/h2-6,8-9,23H,7,10H2,1H3,(H,21,22)
InChIKeyXINHULAHYWSPJI-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.24
Rot. Bonds4

About 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid

2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid (PubChem CID 166061223) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
PubChem CID166061223
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid
SMILESCn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)cc(F)cc21
InChIInChI=1S/C18H16FNO3/c1-20-15-9-13(19)8-12(7-11-5-3-2-4-6-11)17(15)14(18(20)23)10-16(21)22/h2-6,8-9,23H,7,10H2,1H3,(H,21,22)
InChIKeyXINHULAHYWSPJI-UHFFFAOYSA-N
XLogP3.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Meisoindigo
CID 126274
(3E)-3-(2-oxo-1H-indol-3-ylidene)-1-prop-2-enylindol-2-one
CID 974921
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
1,5-dimethyl-3,3'-biindole-2,2'(1H,1'H)-dione
CID 895297
2-ethyl-5-hydroxy-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10542836
2-(4-Allyl-1-benzyl-2-ethyl-5-hydroxy-1H-indol-3-yl)-acetamide
CID 10760156
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 73054742
5-Hydroxy-2-methyl-1-(phenylmethyl)-1H-indole-3-acetamide
CID 10589888
2-[5-Fluoro-2-methyl-1-(naphthalen-2-ylmethyl)indol-3-yl]acetic acid
CID 11382433
N,N-diethyl-9-(2-fluoroethyl)-6-hydroxy-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57399770
3-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 73055020
4-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 73055021

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The IUPAC name of 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid (CID 166061223) is 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The canonical SMILES for 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid is Cn1c(O)c(CC(=O)O)c2c(Cc3ccccc3)cc(F)cc21.
What is the InChIKey of 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
The InChIKey is XINHULAHYWSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-20-15-9-13(19)8-12(7-11-5-3-2-4-6-11)17(15)14(18(20)23)10-16(21)22/h2-6,8-9,23H,7,10H2,1H3,(H,21,22).
What are the key properties of 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid?
2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid has a molecular weight of 313.33 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-6-fluoro-2-hydroxy-1-methylindol-3-yl)acetic acid is sourced from PubChem (CID 166061223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).