3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid

C28H29NO3 — CID 59317749

IUPAC3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
SMILESCCCOc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C28H29NO3/c1-2-17-32-25-10-6-9-24(19-25)29-20-23(14-11-21-7-4-3-5-8-21)26-18-22(12-15-27(26)29)13-16-28(30)31/h3-10,12,15,18-20H,2,11,13-14,16-17H2,1H3,(H,30,31)
InChIKeyRGQSHMXXJMGJPR-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.22
Rot. Bonds10

About 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid

3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid (PubChem CID 59317749) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
PubChem CID59317749
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
SMILESCCCOc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C28H29NO3/c1-2-17-32-25-10-6-9-24(19-25)29-20-23(14-11-21-7-4-3-5-8-21)26-18-22(12-15-27(26)29)13-16-28(30)31/h3-10,12,15,18-20H,2,11,13-14,16-17H2,1H3,(H,30,31)
InChIKeyRGQSHMXXJMGJPR-UHFFFAOYSA-N
XLogP6.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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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Related Compounds

3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523187
3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317777
4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
CID 59317793
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520734
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68522823
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523179
3-[3-(2-pyridin-2-ylethyl)-1-[4-(pyridin-2-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 158650703
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520996

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid (CID 59317749) is 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid is CCCOc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1.
What is the InChIKey of 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid?
The InChIKey is RGQSHMXXJMGJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-2-17-32-25-10-6-9-24(19-25)29-20-23(14-11-21-7-4-3-5-8-21)26-18-22(12-15-27(26)29)13-16-28(30)31/h3-10,12,15,18-20H,2,11,13-14,16-17H2,1H3,(H,30,31).
What are the key properties of 3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid?
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 6.22, 10 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-(3-propoxyphenyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 59317749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).