2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid

C31H33NO5 — CID 42625956

IUPAC2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C31H33NO5/c1-4-10-23-21-24(29(33)22-11-6-5-7-12-22)15-16-27(23)36-20-9-18-32-19-17-25-26(32)13-8-14-28(25)37-31(2,3)30(34)35/h5-8,11-17,19,21H,4,9-10,18,20H2,1-3H3,(H,34,35)
InChIKeyYNRZHOKTFKAHKG-UHFFFAOYSA-N
MW499.61 g/mol
LogP6.54
Rot. Bonds12

About 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid

2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid (PubChem CID 42625956) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid
PubChem CID42625956
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid
SMILESCCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C31H33NO5/c1-4-10-23-21-24(29(33)22-11-6-5-7-12-22)15-16-27(23)36-20-9-18-32-19-17-25-26(32)13-8-14-28(25)37-31(2,3)30(34)35/h5-8,11-17,19,21H,4,9-10,18,20H2,1-3H3,(H,34,35)
InChIKeyYNRZHOKTFKAHKG-UHFFFAOYSA-N
XLogP6.54
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid (CID 42625956) is 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid is CCCc1cc(C(=O)c2ccccc2)ccc1OCCCn1ccc2c(OC(C)(C)C(=O)O)cccc21.
What is the InChIKey of 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid?
The InChIKey is YNRZHOKTFKAHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO5/c1-4-10-23-21-24(29(33)22-11-6-5-7-12-22)15-16-27(23)36-20-9-18-32-19-17-25-26(32)13-8-14-28(25)37-31(2,3)30(34)35/h5-8,11-17,19,21H,4,9-10,18,20H2,1-3H3,(H,34,35).
What are the key properties of 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid?
2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid has a molecular weight of 499.61 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-benzoyl-2-propylphenoxy)propyl]indol-4-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 42625956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).