3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid

C28H29NO3 — CID 59317927

IUPAC3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid
SMILESCC(C)Oc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1
InChIInChI=1S/C28H29NO3/c1-20(2)32-25-14-12-24(13-15-25)29-19-23(11-8-21-6-4-3-5-7-21)26-18-22(9-16-27(26)29)10-17-28(30)31/h3-7,9,12-16,18-20H,8,10-11,17H2,1-2H3,(H,30,31)
InChIKeyATHUICZHXAGSOX-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.22
Rot. Bonds9

About 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid

3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid (PubChem CID 59317927) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid
PubChem CID59317927
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid
SMILESCC(C)Oc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1
InChIInChI=1S/C28H29NO3/c1-20(2)32-25-14-12-24(13-15-25)29-19-23(11-8-21-6-4-3-5-7-21)26-18-22(9-16-27(26)29)10-17-28(30)31/h3-7,9,12-16,18-20H,8,10-11,17H2,1-2H3,(H,30,31)
InChIKeyATHUICZHXAGSOX-UHFFFAOYSA-N
XLogP6.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid (CID 59317927) is 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid is CC(C)Oc1ccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)cc1.
What is the InChIKey of 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid?
The InChIKey is ATHUICZHXAGSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-20(2)32-25-14-12-24(13-15-25)29-19-23(11-8-21-6-4-3-5-7-21)26-18-22(9-16-27(26)29)10-17-28(30)31/h3-7,9,12-16,18-20H,8,10-11,17H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid?
3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-phenylethyl)-1-(4-propan-2-yloxyphenyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).