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

C26H22N2O2 — CID 68523187

IUPAC3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESN#Cc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C26H22N2O2/c27-17-21-7-4-8-23(15-21)28-18-22(12-9-19-5-2-1-3-6-19)24-16-20(10-13-25(24)28)11-14-26(29)30/h1-8,10,13,15-16,18H,9,11-12,14H2,(H,29,30)
InChIKeyJUHQEYPQGWIWLZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.30
Rot. Bonds7

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

3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (PubChem CID 68523187) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
PubChem CID68523187
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
SMILESN#Cc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1
InChIInChI=1S/C26H22N2O2/c27-17-21-7-4-8-23(15-21)28-18-22(12-9-19-5-2-1-3-6-19)24-16-20(10-13-25(24)28)11-14-26(29)30/h1-8,10,13,15-16,18H,9,11-12,14H2,(H,29,30)
InChIKeyJUHQEYPQGWIWLZ-UHFFFAOYSA-N
XLogP5.30
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
CID 59317793
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
3-[1-(4-tert-butylphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 59317777
3-[3-(2-phenylethyl)-1-[4-(pyridin-4-ylmethyl)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68521097
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68522823
3-[1-[5-(dimethylamino)-2-pyridinyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523179
ethyl 3-[1-[3-(dimethylamino)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68523558
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520734
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
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
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid
CID 68523383

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The IUPAC name of 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid (CID 68523187) is 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is N#Cc1cccc(-n2cc(CCc3ccccc3)c3cc(CCC(=O)O)ccc32)c1.
What is the InChIKey of 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
The InChIKey is JUHQEYPQGWIWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c27-17-21-7-4-8-23(15-21)28-18-22(12-9-19-5-2-1-3-6-19)24-16-20(10-13-25(24)28)11-14-26(29)30/h1-8,10,13,15-16,18H,9,11-12,14H2,(H,29,30).
What are the key properties of 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid?
3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid has a molecular weight of 394.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid is sourced from PubChem (CID 68523187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).