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

C21H23NO3 — CID 73054742

IUPAC2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H23NO3/c1-13(2)17-10-15(8-9-20(17)23)12-22-14(3)18(11-21(24)25)16-6-4-5-7-19(16)22/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyKSFDKGYUJXZKTH-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.45
Rot. Bonds5

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

2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid (PubChem CID 73054742) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
PubChem CID73054742
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H23NO3/c1-13(2)17-10-15(8-9-20(17)23)12-22-14(3)18(11-21(24)25)16-6-4-5-7-19(16)22/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyKSFDKGYUJXZKTH-UHFFFAOYSA-N
XLogP4.45
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid (CID 73054742) is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is KSFDKGYUJXZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-13(2)17-10-15(8-9-20(17)23)12-22-14(3)18(11-21(24)25)16-6-4-5-7-19(16)22/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]-2-methylindol-3-yl]acetic acid?
2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 337.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 73054742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).