4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid

C26H23NO4 — CID 59317793

IUPAC4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23NO4/c28-25(29)15-8-19-7-14-24-23(16-19)21(9-6-18-4-2-1-3-5-18)17-27(24)22-12-10-20(11-13-22)26(30)31/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29)(H,30,31)
InChIKeyCVPJCKNFKFJFDX-UHFFFAOYSA-N
MW413.47 g/mol
LogP5.13
Rot. Bonds8

About 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid

4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid (PubChem CID 59317793) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
PubChem CID59317793
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid
SMILESO=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H23NO4/c28-25(29)15-8-19-7-14-24-23(16-19)21(9-6-18-4-2-1-3-5-18)17-27(24)22-12-10-20(11-13-22)26(30)31/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29)(H,30,31)
InChIKeyCVPJCKNFKFJFDX-UHFFFAOYSA-N
XLogP5.13
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-[1-(3-cyanophenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68523187
3-[3-(2-phenylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]indol-5-yl]propanoic acid;hydrochloride
CID 68522823
sodium 3-[1-(4-phenoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoate
CID 25052618
3-[3-(2-phenylethyl)-1-(3-propoxyphenyl)indol-5-yl]propanoic acid
CID 59317749
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-(2-methoxyphenyl)-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 68520996
ethyl 3-[1-[4-(3-hydroxypropoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoate
CID 68519103
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-phenyl-3-[(1-phenylcyclopropyl)methyl]indol-5-yl]propanoic acid
CID 68523383

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid (CID 59317793) is 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid is O=C(O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid?
The InChIKey is CVPJCKNFKFJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c28-25(29)15-8-19-7-14-24-23(16-19)21(9-6-18-4-2-1-3-5-18)17-27(24)22-12-10-20(11-13-22)26(30)31/h1-5,7,10-14,16-17H,6,8-9,15H2,(H,28,29)(H,30,31).
What are the key properties of 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid?
4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid has a molecular weight of 413.47 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-carboxyethyl)-3-(2-phenylethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 59317793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).