6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid

C19H26N2O4 — CID 169222144

IUPAC6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
SMILESCCN(C)CCc1c[nH]c2c(OC(=O)CCCCC(=O)O)cccc12
InChIInChI=1S/C19H26N2O4/c1-3-21(2)12-11-14-13-20-19-15(14)7-6-8-16(19)25-18(24)10-5-4-9-17(22)23/h6-8,13,20H,3-5,9-12H2,1-2H3,(H,22,23)
InChIKeyOZHKNFMBTPIDGM-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.21
Rot. Bonds10

About 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid

6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid (PubChem CID 169222144) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
PubChem CID169222144
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid
SMILESCCN(C)CCc1c[nH]c2c(OC(=O)CCCCC(=O)O)cccc12
InChIInChI=1S/C19H26N2O4/c1-3-21(2)12-11-14-13-20-19-15(14)7-6-8-16(19)25-18(24)10-5-4-9-17(22)23/h6-8,13,20H,3-5,9-12H2,1-2H3,(H,22,23)
InChIKeyOZHKNFMBTPIDGM-UHFFFAOYSA-N
XLogP3.21
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] hexanoate
CID 177196026
6-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-6-oxohexanoic acid
CID 169222299
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515
[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-7-yl] acetate
CID 156836278
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
4-[[3-[2-[ethyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobutanoic acid
CID 169222294
5-[[3-[2-(diethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid;5-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
CID 164968602
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
ethane;3-(7-hydroxy-1H-indol-3-yl)propanoic acid
CID 153346441
[3-[2-(diethylamino)ethyl]-1H-indol-4-yl] butanoate
CID 169222315
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
3-oxo-3-[[3-(2-pyrrolidin-1-ylethyl)-1H-indol-7-yl]oxy]propanoic acid
CID 169222141

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid (CID 169222144) is 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid is CCN(C)CCc1c[nH]c2c(OC(=O)CCCCC(=O)O)cccc12.
What is the InChIKey of 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid?
The InChIKey is OZHKNFMBTPIDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-21(2)12-11-14-13-20-19-15(14)7-6-8-16(19)25-18(24)10-5-4-9-17(22)23/h6-8,13,20H,3-5,9-12H2,1-2H3,(H,22,23).
What are the key properties of 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid?
6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid has a molecular weight of 346.43 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-7-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 169222144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).