2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid

C18H16FNO4 — CID 18453878

IUPAC2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/C18H16FNO4/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)20(10)9-11-2-4-12(21)5-3-11/h2-6,8,21-22H,7,9H2,1H3,(H,23,24)
InChIKeySMZPYERPRDHQCP-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.18
Rot. Bonds4

About 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid

2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid (PubChem CID 18453878) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
PubChem CID18453878
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(O)cc1
InChIInChI=1S/C18H16FNO4/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)20(10)9-11-2-4-12(21)5-3-11/h2-6,8,21-22H,7,9H2,1H3,(H,23,24)
InChIKeySMZPYERPRDHQCP-UHFFFAOYSA-N
XLogP3.18
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91037019
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
CID 159005683
2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453745
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 87323193
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453792
2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
CID 143038233
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-(4-ethoxybenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453602

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid (CID 18453878) is 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(O)cc1.
What is the InChIKey of 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is SMZPYERPRDHQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)20(10)9-11-2-4-12(21)5-3-11/h2-6,8,21-22H,7,9H2,1H3,(H,23,24).
What are the key properties of 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid?
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 329.33 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).