bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride

C28H28Cl2N4O4 — CID 44783815

IUPACbis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
SMILESCl.Cl.NCCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIInChI=1S/C28H26N4O4.2ClH/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;2*1H
InChIKeyHTQWJRGKMCBOFP-UHFFFAOYSA-N
MW555.46 g/mol
LogP4.93
Rot. Bonds8

About bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride

bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride (PubChem CID 44783815) has the molecular formula C28H28Cl2N4O4 and a molecular weight of 555.46 g/mol. Its IUPAC name is bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namebis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
PubChem CID44783815
Molecular FormulaC28H28Cl2N4O4
Molecular Weight555.46 g/mol
Exact Mass554.15
IUPAC Namebis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride
SMILESCl.Cl.NCCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)c3)cc12
InChIInChI=1S/C28H26N4O4.2ClH/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;2*1H
InChIKeyHTQWJRGKMCBOFP-UHFFFAOYSA-N
XLogP4.93
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.46
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[[3-(2-azaniumylethyl)-1H-indol-5-yl]oxycarbonyl]benzoyl]oxy-1H-indol-3-yl]ethylazanium
CID 7037773
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[3-(2-aminoethyl)-1H-indol-5-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 57497989
2-(5-benzoyloxy-1H-indol-3-yl)ethylazanium acetate
CID 29114
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
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
2-[5-(pyridine-4-carbonyloxy)-1H-indol-3-yl]ethylazanium acetate
CID 29685
4-[1-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]-2-carboxyethyl]benzoic acid
CID 70053034
1-[3-(2-aminoethyl)-1H-indol-5-yl]-2,2,2-trifluoroethanone
CID 82380642
2-[4-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]butyl]isoindole-1,3-dione;hydrochloride
CID 19029941

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride?
The IUPAC name of bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride (CID 44783815) is bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride.
What is the SMILES notation for bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride?
The canonical SMILES for bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride is Cl.Cl.NCCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)c3)cc12.
What is the InChIKey of bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride?
The InChIKey is HTQWJRGKMCBOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.2ClH/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;2*1H.
What are the key properties of bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride?
bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride has a molecular weight of 555.46 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-aminoethyl)-1H-indol-5-yl] benzene-1,3-dicarboxylate;dihydrochloride is sourced from PubChem (CID 44783815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).