dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride

C25H25ClN2O5 — CID 17333476

IUPACdimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1.Cl
InChIInChI=1S/C25H24N2O5.ClH/c1-30-24(28)18-11-17(12-19(13-18)25(29)31-2)23-8-7-20(32-23)15-26-10-9-16-14-27-22-6-4-3-5-21(16)22;/h3-8,11-14,26-27H,9-10,15H2,1-2H3;1H
InChIKeyQXOUUPYGNGDVOF-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.76
Rot. Bonds8

About dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 17333476) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID17333476
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Namedimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1.Cl
InChIInChI=1S/C25H24N2O5.ClH/c1-30-24(28)18-11-17(12-19(13-18)25(29)31-2)23-8-7-20(32-23)15-26-10-9-16-14-27-22-6-4-3-5-21(16)22;/h3-8,11-14,26-27H,9-10,15H2,1-2H3;1H
InChIKeyQXOUUPYGNGDVOF-UHFFFAOYSA-N
XLogP4.76
TPSA93.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056105
[4-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenyl] acetate
CID 155553005
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468
dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
CID 17333473
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 17053042
2-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477720
1-[2-(1H-indol-3-yl)ethylamino]propan-2-one
CID 91330877
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride (CID 17333476) is dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1.Cl.
What is the InChIKey of dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is QXOUUPYGNGDVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5.ClH/c1-30-24(28)18-11-17(12-19(13-18)25(29)31-2)23-8-7-20(32-23)15-26-10-9-16-14-27-22-6-4-3-5-21(16)22;/h3-8,11-14,26-27H,9-10,15H2,1-2H3;1H.
What are the key properties of dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 468.94 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 17333476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).