6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium

C19H26N2O6 — CID 29712

IUPAC6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
SMILESCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])CCCCC(=O)O
InChIInChI=1S/C13H16N2O2.C6H10O4/c1-2-13(16)17-10-3-4-12-11(7-10)9(5-6-14)8-15-12;7-5(8)3-1-2-4-6(9)10/h3-4,7-8,15H,2,5-6,14H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyIDXQIEVKXTZICM-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.65
Rot. Bonds9

About 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium

6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium (PubChem CID 29712) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium.

Molecular Properties

Compound Name6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
PubChem CID29712
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
SMILESCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])CCCCC(=O)O
InChIInChI=1S/C13H16N2O2.C6H10O4/c1-2-13(16)17-10-3-4-12-11(7-10)9(5-6-14)8-15-12;7-5(8)3-1-2-4-6(9)10/h3-4,7-8,15H,2,5-6,14H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyIDXQIEVKXTZICM-UHFFFAOYSA-N
XLogP0.65
TPSA147.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl] propanoate
CID 169222529
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-pyrrolidin-1-ylethyl)-1H-indol-5-yl] propanoate
CID 169222165
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium?
The IUPAC name of 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium (CID 29712) is 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium.
What is the SMILES notation for 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium?
The canonical SMILES for 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium is CCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1.O=C([O-])CCCCC(=O)O.
What is the InChIKey of 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium?
The InChIKey is IDXQIEVKXTZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2.C6H10O4/c1-2-13(16)17-10-3-4-12-11(7-10)9(5-6-14)8-15-12;7-5(8)3-1-2-4-6(9)10/h3-4,7-8,15H,2,5-6,14H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium?
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium has a molecular weight of 378.43 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium is sourced from PubChem (CID 29712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).