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

C24H29NO3 — CID 73055022

IUPAC5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H29NO3/c1-16(2)21-14-18(12-13-23(21)26)15-25-17(3)19(8-5-7-11-24(27)28)20-9-4-6-10-22(20)25/h4,6,9-10,12-14,16,26H,5,7-8,11,15H2,1-3H3,(H,27,28)
InChIKeyKYMRCMVDQPTGCO-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.62
Rot. Bonds8

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

5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid (PubChem CID 73055022) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
PubChem CID73055022
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
SMILESCc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H29NO3/c1-16(2)21-14-18(12-13-23(21)26)15-25-17(3)19(8-5-7-11-24(27)28)20-9-4-6-10-22(20)25/h4,6,9-10,12-14,16,26H,5,7-8,11,15H2,1-3H3,(H,27,28)
InChIKeyKYMRCMVDQPTGCO-UHFFFAOYSA-N
XLogP5.62
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid?
The IUPAC name of 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid (CID 73055022) is 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid is Cc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid?
The InChIKey is KYMRCMVDQPTGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)21-14-18(12-13-23(21)26)15-25-17(3)19(8-5-7-11-24(27)28)20-9-4-6-10-22(20)25/h4,6,9-10,12-14,16,26H,5,7-8,11,15H2,1-3H3,(H,27,28).
What are the key properties of 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid?
5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid has a molecular weight of 379.50 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid is sourced from PubChem (CID 73055022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).