4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid

C18H24N2O4 — CID 169222132

IUPAC4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)N(C)CCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C18H24N2O4/c1-12(2)20(3)9-8-13-11-19-16-5-4-14(10-15(13)16)24-18(23)7-6-17(21)22/h4-5,10-12,19H,6-9H2,1-3H3,(H,21,22)
InChIKeyJYPKIXMAIZSYNC-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.82
Rot. Bonds8

About 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid

4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid (PubChem CID 169222132) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
PubChem CID169222132
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)N(C)CCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12
InChIInChI=1S/C18H24N2O4/c1-12(2)20(3)9-8-13-11-19-16-5-4-14(10-15(13)16)24-18(23)7-6-17(21)22/h4-5,10-12,19H,6-9H2,1-3H3,(H,21,22)
InChIKeyJYPKIXMAIZSYNC-UHFFFAOYSA-N
XLogP2.82
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
4-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-4-oxobutanoic acid
CID 169222568
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87259431

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid (CID 169222132) is 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid is CC(C)N(C)CCc1c[nH]c2ccc(OC(=O)CCC(=O)O)cc12.
What is the InChIKey of 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
The InChIKey is JYPKIXMAIZSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(2)20(3)9-8-13-11-19-16-5-4-14(10-15(13)16)24-18(23)7-6-17(21)22/h4-5,10-12,19H,6-9H2,1-3H3,(H,21,22).
What are the key properties of 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid?
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 169222132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).