2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

C21H23NO4 — CID 118726604

IUPAC2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H23NO4/c1-13(2)17-8-15(4-7-20(17)23)11-22-10-14(3)18-9-16(5-6-19(18)22)26-12-21(24)25/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyFNWZRDTVDWJDMC-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.29
Rot. Bonds6

About 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (PubChem CID 118726604) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
PubChem CID118726604
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C21H23NO4/c1-13(2)17-8-15(4-7-20(17)23)11-22-10-14(3)18-9-16(5-6-19(18)22)26-12-21(24)25/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyFNWZRDTVDWJDMC-UHFFFAOYSA-N
XLogP4.29
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (CID 118726604) is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The InChIKey is FNWZRDTVDWJDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)17-8-15(4-7-20(17)23)11-22-10-14(3)18-9-16(5-6-19(18)22)26-12-21(24)25/h4-10,13,23H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).