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

C23H27NO3 — CID 73055021

IUPAC4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H27NO3/c1-15(2)20-13-17(11-12-22(20)25)14-24-16(3)18(8-6-10-23(26)27)19-7-4-5-9-21(19)24/h4-5,7,9,11-13,15,25H,6,8,10,14H2,1-3H3,(H,26,27)
InChIKeyPYFRUYFQSHPGDE-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.23
Rot. Bonds7

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

4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 73055021) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
PubChem CID73055021
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C23H27NO3/c1-15(2)20-13-17(11-12-22(20)25)14-24-16(3)18(8-6-10-23(26)27)19-7-4-5-9-21(19)24/h4-5,7,9,11-13,15,25H,6,8,10,14H2,1-3H3,(H,26,27)
InChIKeyPYFRUYFQSHPGDE-UHFFFAOYSA-N
XLogP5.23
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.23
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 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The IUPAC name of 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid (CID 73055021) is 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid?
The InChIKey is PYFRUYFQSHPGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)20-13-17(11-12-22(20)25)14-24-16(3)18(8-6-10-23(26)27)19-7-4-5-9-21(19)24/h4-5,7,9,11-13,15,25H,6,8,10,14H2,1-3H3,(H,26,27).
What are the key properties of 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid?
4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 365.47 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 73055021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).