3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid

C17H20N2O4 — CID 169222205

IUPAC3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
SMILESC=CCN(C)CCc1c[nH]c2cc(OC(=O)CC(=O)O)ccc12
InChIInChI=1S/C17H20N2O4/c1-3-7-19(2)8-6-12-11-18-15-9-13(4-5-14(12)15)23-17(22)10-16(20)21/h3-5,9,11,18H,1,6-8,10H2,2H3,(H,20,21)
InChIKeyKMLMVWPBOJRCHA-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.21
Rot. Bonds8

About 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid

3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid (PubChem CID 169222205) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
PubChem CID169222205
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid
SMILESC=CCN(C)CCc1c[nH]c2cc(OC(=O)CC(=O)O)ccc12
InChIInChI=1S/C17H20N2O4/c1-3-7-19(2)8-6-12-11-18-15-9-13(4-5-14(12)15)23-17(22)10-16(20)21/h3-5,9,11,18H,1,6-8,10H2,2H3,(H,20,21)
InChIKeyKMLMVWPBOJRCHA-UHFFFAOYSA-N
XLogP2.21
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
CID 169222568
[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl] dihydrogen phosphate
CID 169222483
4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
CID 169222076
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
[3-(2-acetamidoethyl)-1H-indol-6-yl] acetate
CID 169222411
6-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]oxy]hexanoic acid
CID 175491937
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid (CID 169222205) is 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid is C=CCN(C)CCc1c[nH]c2cc(OC(=O)CC(=O)O)ccc12.
What is the InChIKey of 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid?
The InChIKey is KMLMVWPBOJRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-7-19(2)8-6-12-11-18-15-9-13(4-5-14(12)15)23-17(22)10-16(20)21/h3-5,9,11,18H,1,6-8,10H2,2H3,(H,20,21).
What are the key properties of 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid?
3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 169222205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).