2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium

C28H28N4O4+2 — CID 7037773

IUPAC2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
SMILES[NH3+]CCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CC[NH3+])c5c4)c3)cc12
InChIInChI=1S/C28H26N4O4/c29-10-8-19-15-31-25-6-4-21(13-23(19)25)35-27(33)17-2-1-3-18(12-17)28(34)36-22-5-7-26-24(14-22)20(9-11-30)16-32-26/h1-7,12-16,31-32H,8-11,29-30H2/p+2
InChIKeyUSKYZXNCKUDRSH-UHFFFAOYSA-P
MW484.56 g/mol
LogP2.66
Rot. Bonds8

About 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium

2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium (PubChem CID 7037773) has the molecular formula C28H28N4O4+2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium.

Molecular Properties

Compound Name2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
PubChem CID7037773
Molecular FormulaC28H28N4O4+2
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
SMILES[NH3+]CCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CC[NH3+])c5c4)c3)cc12
InChIInChI=1S/C28H26N4O4/c29-10-8-19-15-31-25-6-4-21(13-23(19)25)35-27(33)17-2-1-3-18(12-17)28(34)36-22-5-7-26-24(14-22)20(9-11-30)16-32-26/h1-7,12-16,31-32H,8-11,29-30H2/p+2
InChIKeyUSKYZXNCKUDRSH-UHFFFAOYSA-P
XLogP2.66
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium with MolForge

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Related Compounds

2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
CID 44783815
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
dihydrogen phosphate;2-(5-phenylmethoxy-1H-indol-3-yl)ethylazanium
CID 139051934
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl] acetate;oxalic acid
CID 90674869
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386
[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indol-5-yl] furan-2-carboxylate
CID 645631
(4-nitrophenyl) 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-5-carboxylate
CID 57206075

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium?
The IUPAC name of 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium (CID 7037773) is 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium.
What is the SMILES notation for 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium?
The canonical SMILES for 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium is [NH3+]CCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CC[NH3+])c5c4)c3)cc12.
What is the InChIKey of 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium?
The InChIKey is USKYZXNCKUDRSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H26N4O4/c29-10-8-19-15-31-25-6-4-21(13-23(19)25)35-27(33)17-2-1-3-18(12-17)28(34)36-22-5-7-26-24(14-22)20(9-11-30)16-32-26/h1-7,12-16,31-32H,8-11,29-30H2/p+2.
What are the key properties of 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium?
2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium has a molecular weight of 484.56 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium is sourced from PubChem (CID 7037773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).