2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride

C14H21Cl2N3O2 — CID 44662761

IUPAC2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1
InChIInChI=1S/C14H19N3O2.2ClH/c15-6-1-2-14(18)19-11-3-4-13-12(8-11)10(5-7-16)9-17-13;;/h3-4,8-9,17H,1-2,5-7,15-16H2;2*1H
InChIKeyPECHFKDJEWUCPG-UHFFFAOYSA-N
MW334.25 g/mol
LogP-6.11
Rot. Bonds6

About 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride

2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride (PubChem CID 44662761) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride.

Molecular Properties

Compound Name2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
PubChem CID44662761
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC Name2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1
InChIInChI=1S/C14H19N3O2.2ClH/c15-6-1-2-14(18)19-11-3-4-13-12(8-11)10(5-7-16)9-17-13;;/h3-4,8-9,17H,1-2,5-7,15-16H2;2*1H
InChIKeyPECHFKDJEWUCPG-UHFFFAOYSA-N
XLogP-6.11
TPSA97.37 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-6.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
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
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
CID 158377062
6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 143884111

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride?
The IUPAC name of 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride (CID 44662761) is 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride.
What is the SMILES notation for 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride?
The canonical SMILES for 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride is [Cl-].[Cl-].[NH3+]CCCC(=O)Oc1ccc2[nH]cc(CC[NH3+])c2c1.
What is the InChIKey of 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride?
The InChIKey is PECHFKDJEWUCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.2ClH/c15-6-1-2-14(18)19-11-3-4-13-12(8-11)10(5-7-16)9-17-13;;/h3-4,8-9,17H,1-2,5-7,15-16H2;2*1H.
What are the key properties of 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride?
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride has a molecular weight of 334.25 g/mol, XLogP of -6.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride is sourced from PubChem (CID 44662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).