2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride

C22H24ClN3O3 — CID 19029941

IUPAC2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H23N3O3.ClH/c23-10-9-15-14-24-20-8-7-16(13-19(15)20)28-12-4-3-11-25-21(26)17-5-1-2-6-18(17)22(25)27;/h1-2,5-8,13-14,24H,3-4,9-12,23H2;1H
InChIKeyAMHVLQSOWOPTBX-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride

2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride (PubChem CID 19029941) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
PubChem CID19029941
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.NCCc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H23N3O3.ClH/c23-10-9-15-14-24-20-8-7-16(13-19(15)20)28-12-4-3-11-25-21(26)17-5-1-2-6-18(17)22(25)27;/h1-2,5-8,13-14,24H,3-4,9-12,23H2;1H
InChIKeyAMHVLQSOWOPTBX-UHFFFAOYSA-N
XLogP3.55
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]pentan-1-amine
CID 15341730
2-[3-(5-methoxy-1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906584
2-[4-[[3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione
CID 22875366
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
2-[5-(6-ethoxyhexoxy)-1H-indol-3-yl]ethanamine
CID 15342178
N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]methanesulfonamide;hydrochloride
CID 22097965
2-[3-(1H-indol-3-yl)propyl]isoindole-1,3-dione
CID 906585
[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
CID 645631
6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-1-[4-(4-aminophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 19691191
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butylsulfamoyl]benzoic acid
CID 67715252

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride (CID 19029941) is 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride is Cl.NCCc1c[nH]c2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc12.
What is the InChIKey of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is AMHVLQSOWOPTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c23-10-9-15-14-24-20-8-7-16(13-19(15)20)28-12-4-3-11-25-21(26)17-5-1-2-6-18(17)22(25)27;/h1-2,5-8,13-14,24H,3-4,9-12,23H2;1H.
What are the key properties of 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride?
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 19029941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).