[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate

C16H20N2O3 — CID 66807359

IUPAC[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1
InChIInChI=1S/C16H20N2O3/c1-11(19)3-2-4-16(20)21-13-5-6-15-14(9-13)12(7-8-17)10-18-15/h5-6,9-10,18H,2-4,7-8,17H2,1H3
InChIKeyDKIYBJAVJVEPBL-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.33
Rot. Bonds7

About [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate

[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate (PubChem CID 66807359) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
PubChem CID66807359
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
SMILESCC(=O)CCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1
InChIInChI=1S/C16H20N2O3/c1-11(19)3-2-4-16(20)21-13-5-6-15-14(9-13)12(7-8-17)10-18-15/h5-6,9-10,18H,2-4,7-8,17H2,1H3
InChIKeyDKIYBJAVJVEPBL-UHFFFAOYSA-N
XLogP2.33
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.33
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

bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate?
The IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate (CID 66807359) is [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate.
What is the SMILES notation for [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate?
The canonical SMILES for [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate is CC(=O)CCCC(=O)Oc1ccc2[nH]cc(CCN)c2c1.
What is the InChIKey of [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate?
The InChIKey is DKIYBJAVJVEPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(19)3-2-4-16(20)21-13-5-6-15-14(9-13)12(7-8-17)10-18-15/h5-6,9-10,18H,2-4,7-8,17H2,1H3.
What are the key properties of [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate?
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate has a molecular weight of 288.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate is sourced from PubChem (CID 66807359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).