3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid

C17H20N2O4 — CID 169222141

IUPAC3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid
SMILESO=C(O)CC(=O)Oc1cccc2c(CCN3CCCC3)c[nH]c12
InChIInChI=1S/C17H20N2O4/c20-15(21)10-16(22)23-14-5-3-4-13-12(11-18-17(13)14)6-9-19-7-1-2-8-19/h3-5,11,18H,1-2,6-10H2,(H,20,21)
InChIKeyMCVPQPSTXQWUIJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.19
Rot. Bonds6

About 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid

3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid (PubChem CID 169222141) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid
PubChem CID169222141
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid
SMILESO=C(O)CC(=O)Oc1cccc2c(CCN3CCCC3)c[nH]c12
InChIInChI=1S/C17H20N2O4/c20-15(21)10-16(22)23-14-5-3-4-13-12(11-18-17(13)14)6-9-19-7-1-2-8-19/h3-5,11,18H,1-2,6-10H2,(H,20,21)
InChIKeyMCVPQPSTXQWUIJ-UHFFFAOYSA-N
XLogP2.19
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-acetamidoethyl)-1H-indol-7-yl] acetate
CID 169222521
6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
CID 169222144
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
1-(azepan-1-yl)-2-(7-methoxy-1H-indol-3-yl)ethanone
CID 110856311
[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl] propanoate
CID 169222165
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
bis[3-(2-pyrrolidin-1-ylethyl)-1H-indol-4-yl] hydrogen phosphate
CID 170759995
2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 139877661
N-[2-(7-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide
CID 563604
2-(7-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847883
1-[2-(7-methyl-1H-indol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122003471
1-[2-(1H-indol-3-yl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrobromide
CID 76851298

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid (CID 169222141) is 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid is O=C(O)CC(=O)Oc1cccc2c(CCN3CCCC3)c[nH]c12.
What is the InChIKey of 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid?
The InChIKey is MCVPQPSTXQWUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-15(21)10-16(22)23-14-5-3-4-13-12(11-18-17(13)14)6-9-19-7-1-2-8-19/h3-5,11,18H,1-2,6-10H2,(H,20,21).
What are the key properties of 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid?
3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid is sourced from PubChem (CID 169222141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).