3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid

C18H17NO3 — CID 142738561

IUPAC3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid
SMILESCOc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C18H17NO3/c1-22-15-4-2-3-13(10-15)17-11-14-9-12(6-8-18(20)21)5-7-16(14)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21)
InChIKeyKQZBKGOAFWFJEZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.86
Rot. Bonds5

About 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid

3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 142738561) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid
PubChem CID142738561
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid
SMILESCOc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1
InChIInChI=1S/C18H17NO3/c1-22-15-4-2-3-13(10-15)17-11-14-9-12(6-8-18(20)21)5-7-16(14)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21)
InChIKeyKQZBKGOAFWFJEZ-UHFFFAOYSA-N
XLogP3.86
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid (CID 142738561) is 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid is COc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is KQZBKGOAFWFJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-22-15-4-2-3-13(10-15)17-11-14-9-12(6-8-18(20)21)5-7-16(14)19-17/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21).
What are the key properties of 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 142738561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).