3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

C27H24N2O3 — CID 23159945

IUPAC3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESN#CCc1cc2ccccc2n1Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-16-15-24-17-23-3-1-2-4-26(23)29(24)18-21-5-7-22(8-6-21)19-32-25-12-9-20(10-13-25)11-14-27(30)31/h1-10,12-13,17H,11,14-15,18-19H2,(H,30,31)
InChIKeyWAXPDLYUXNUHRC-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.35
Rot. Bonds9

About 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159945) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159945
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESN#CCc1cc2ccccc2n1Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O3/c28-16-15-24-17-23-3-1-2-4-26(23)29(24)18-21-5-7-22(8-6-21)19-32-25-12-9-20(10-13-25)11-14-27(30)31/h1-10,12-13,17H,11,14-15,18-19H2,(H,30,31)
InChIKeyWAXPDLYUXNUHRC-UHFFFAOYSA-N
XLogP5.35
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 3-[4-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 23159895
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159997
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[[4-[(7-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159869
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
3-[4-[(1-propan-2-ylindol-5-yl)methoxy]phenyl]propanoic acid
CID 78321949
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
6-[1-[(4-methoxyphenyl)methyl]indol-2-yl]hexan-1-ol
CID 142653865

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159945) is 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is N#CCc1cc2ccccc2n1Cc1ccc(COc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is WAXPDLYUXNUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c28-16-15-24-17-23-3-1-2-4-26(23)29(24)18-21-5-7-22(8-6-21)19-32-25-12-9-20(10-13-25)11-14-27(30)31/h1-10,12-13,17H,11,14-15,18-19H2,(H,30,31).
What are the key properties of 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 424.50 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[2-(cyanomethyl)indol-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).