3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C26H25NO3 — CID 23159869

IUPAC3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cccc2ccn(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)c12
InChIInChI=1S/C26H25NO3/c1-19-3-2-4-23-15-16-27(26(19)23)17-21-5-7-22(8-6-21)18-30-24-12-9-20(10-13-24)11-14-25(28)29/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,28,29)
InChIKeyZPGJKSDNOVBTTH-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.59
Rot. Bonds8

About 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159869) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159869
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cccc2ccn(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)c12
InChIInChI=1S/C26H25NO3/c1-19-3-2-4-23-15-16-27(26(19)23)17-21-5-7-22(8-6-21)18-30-24-12-9-20(10-13-24)11-14-25(28)29/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,28,29)
InChIKeyZPGJKSDNOVBTTH-UHFFFAOYSA-N
XLogP5.59
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159997
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159945
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
3-[4-[(1-propan-2-ylindol-5-yl)methoxy]phenyl]propanoic acid
CID 78321949
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
1-[(3-methoxyphenyl)methyl]-7-methylindole
CID 123473530
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
methyl 3-[4-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 23159895

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159869) is 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cccc2ccn(Cc3ccc(COc4ccc(CCC(=O)O)cc4)cc3)c12.
What is the InChIKey of 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ZPGJKSDNOVBTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-19-3-2-4-23-15-16-27(26(19)23)17-21-5-7-22(8-6-21)18-30-24-12-9-20(10-13-24)11-14-25(28)29/h2-10,12-13,15-16H,11,14,17-18H2,1H3,(H,28,29).
What are the key properties of 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 399.49 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).