oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)

C38H42N4O6 — CID 131719363

IUPACoxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)
SMILESNCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.O=C(O)C(=O)O
InChIInChI=1S/2C18H20N2O.C2H2O4/c2*19-10-8-15-13-20-18-7-6-16(12-17(15)18)21-11-9-14-4-2-1-3-5-14;3-1(4)2(5)6/h2*1-7,12-13,20H,8-11,19H2;(H,3,4)(H,5,6)
InChIKeyARVUXUKNGKHJNE-UHFFFAOYSA-N
MW650.78 g/mol
LogP5.74
Rot. Bonds12

About oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)

oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine) (PubChem CID 131719363) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine).

Molecular Properties

Compound Nameoxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)
PubChem CID131719363
Molecular FormulaC38H42N4O6
Molecular Weight650.78 g/mol
Exact Mass650.31
IUPAC Nameoxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)
SMILESNCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.O=C(O)C(=O)O
InChIInChI=1S/2C18H20N2O.C2H2O4/c2*19-10-8-15-13-20-18-7-6-16(12-17(15)18)21-11-9-14-4-2-1-3-5-14;3-1(4)2(5)6/h2*1-7,12-13,20H,8-11,19H2;(H,3,4)(H,5,6)
InChIKeyARVUXUKNGKHJNE-UHFFFAOYSA-N
XLogP5.74
TPSA176.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxyindole
CID 14624
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
N-Acetyl-5-benzyloxytryptamine
CID 563605
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
5-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
5-Propoxytryptamine
CID 10751317
5-Benzyloxyindole-3-acetic acid
CID 96340
5-Methoxy DMT oxalate
CID 9944443
5-Heat
CID 10849065
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776387

Frequently Asked Questions

What is the IUPAC name of oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)?
The IUPAC name of oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine) (CID 131719363) is oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine).
What is the SMILES notation for oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)?
The canonical SMILES for oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine) is NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.NCCc1c[nH]c2ccc(OCCc3ccccc3)cc12.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)?
The InChIKey is ARVUXUKNGKHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H20N2O.C2H2O4/c2*19-10-8-15-13-20-18-7-6-16(12-17(15)18)21-11-9-14-4-2-1-3-5-14;3-1(4)2(5)6/h2*1-7,12-13,20H,8-11,19H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine)?
oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine) has a molecular weight of 650.78 g/mol, XLogP of 5.74, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;bis(2-[5-(2-phenylethoxy)-1H-indol-3-yl]ethanamine) is sourced from PubChem (CID 131719363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).