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

C22H25NO3 — CID 73055020

IUPAC3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14(2)19-12-16(8-10-21(19)24)13-23-15(3)17(9-11-22(25)26)18-6-4-5-7-20(18)23/h4-8,10,12,14,24H,9,11,13H2,1-3H3,(H,25,26)
InChIKeyUCFNGFLMPGVJJA-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.84
Rot. Bonds6

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

3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid (PubChem CID 73055020) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
PubChem CID73055020
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C22H25NO3/c1-14(2)19-12-16(8-10-21(19)24)13-23-15(3)17(9-11-22(25)26)18-6-4-5-7-20(18)23/h4-8,10,12,14,24H,9,11,13H2,1-3H3,(H,25,26)
InChIKeyUCFNGFLMPGVJJA-UHFFFAOYSA-N
XLogP4.84
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.84
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 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid (CID 73055020) is 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
The InChIKey is UCFNGFLMPGVJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14(2)19-12-16(8-10-21(19)24)13-23-15(3)17(9-11-22(25)26)18-6-4-5-7-20(18)23/h4-8,10,12,14,24H,9,11,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid?
3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid is sourced from PubChem (CID 73055020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).